WorldWideScience

Sample records for chemical vapor reaction

  1. Chemical reaction between water vapor and stressed glass

    Science.gov (United States)

    Soga, N.; Okamoto, T.; Hanada, T.; Kunugi, M.

    1979-01-01

    The crack velocity in soda-lime silicate glass was determined at room temperature at water-vapor pressures of 10 to 0.04 torr using the double torsion technique. A precracked glass specimen (70 x 16 x 1.6 mm) was placed in a vacuum chamber containing a four-point bending test apparatus. The plotted experimental results show that the crack propagation curve in water agrees fairly well with that of Wiederhorn (1967). Attention is given to the effect of water vapor pressure on crack velocity at K(I) = 550,000 N/m to the 3/2 power, with (Wiederhorn's data) or without N2 present. The plotted results reveal that the present crack velocity is about two orders of magnitude higher than that of Wiederhorn at high water-vapor conditions, but the difference decreases as the water-vapor concentration diminishes or the crack velocity slows down.

  2. Vibrationally Excited Carbon Monoxide Produced via a Chemical Reaction Between Carbon Vapor and Oxygen

    Science.gov (United States)

    Jans, Elijah R.; Eckert, Zakari; Frederickson, Kraig; Rich, Bill; Adamovich, Igor V.

    2017-06-01

    Measurements of the vibrational distribution function of carbon monoxide produced via a reaction between carbon vapor and molecular oxygen has shown a total population inversion on vibrational levels 4-7. Carbon vapor, produced using an arc discharge to sublimate graphite, is mixed with an argon oxygen flow. The excited carbon monoxide is vibrationally populated up to level v=14, at low temperatures, T=400-450 K, in a collision-dominated environment, 15-20 Torr, with total population inversions between v=4-7. The average vibrational energy per CO molecule formed by the reaction is 0.6-1.2 eV/molecule, which corresponds to 10-20% of the reaction enthalpy. Kinetic modeling of the flow reactor, including state specific vibrational processes, was performed to infer the vibrational distribution of the products of the reaction. The results show viability of developing of a new chemical CO laser from the reaction of carbon vapor and oxygen.

  3. Discrete formulation of mixed finite element methods for vapor deposition chemical reaction equations

    Institute of Scientific and Technical Information of China (English)

    LUO Zhen-dong; ZHOU Yan-jie; ZHU Jiang

    2007-01-01

    The vapor deposition chemical reaction processes, which are of extremely extensive applications, can be classified as a mathematical modes by the following governing nonlinear partial differential equations containing velocity vector,temperature field,pressure field,and gas mass field.The mixed finite element(MFE)method is employed to study the system of equations for the vapor deposition chemical reaction processes.The semidiscrete and fully discrete MFE formulations are derived.And the existence and convergence(error estimate)of the semidiscrete and fully discrete MFE solutions are deposition chemical reaction processes,the numerical solutions of the velocity vector,the temperature field,the pressure field,and the gas mass field can be found out simultaneonsly.Thus,these researches are not only of important theoretical means,but also of extremely extensive applied vistas.

  4. Simultaneous Chemical and Optical Patterning of Polyacrylonitrile Film by Vapor-Based Reaction.

    Science.gov (United States)

    Shin, Jae-Won; Lee, Choonghyeon; Cha, Sang-Ho; Jang, Jyongsik; Lee, Kyung Jin

    2015-06-01

    The surface of polyacrylonitrile (PAN) film is treated with ethyleneamines (EDA) in a simple chemical vapor phase reaction. Successful introduction of amine functional groups on the cyano group of PAN backbone is verified by FT-IR and NMR measurements. Further UV-vis and photoluminescence analyses show a red shift of the emission peak after repeated EDA treatment, which might be attributed to the formation of imine conjugation from newly formed carbon-nitrogen bonds on the PAN backbone. Further confocal laser scanning microscopy reveals that selective patterning of EDA on PAN films is possible via local polydimethylsiloxane masking. The results indicate that both chemical and optical patterning on PAN film can be realized via a single reaction and show the potential of this novel methodology in selective patterning.

  5. Significance of vapor phase chemical reactions on CVD rates predicted by chemically frozen and local thermochemical equilibrium boundary layer theories

    Science.gov (United States)

    Gokoglu, Suleyman A.

    1988-01-01

    This paper investigates the role played by vapor-phase chemical reactions on CVD rates by comparing the results of two extreme theories developed to predict CVD mass transport rates in the absence of interfacial kinetic barrier: one based on chemically frozen boundary layer and the other based on local thermochemical equilibrium. Both theories consider laminar convective-diffusion boundary layers at high Reynolds numbers and include thermal (Soret) diffusion and variable property effects. As an example, Na2SO4 deposition was studied. It was found that gas phase reactions have no important role on Na2SO4 deposition rates and on the predictions of the theories. The implications of the predictions of the two theories to other CVD systems are discussed.

  6. Thermodynamic analysis of Mo{sub 2}C powder synthesis by chemical vapor reaction method

    Energy Technology Data Exchange (ETDEWEB)

    Eroglu, S.; Bakan, H. [TUBITAK-Marmara Research Center, MCTRI, Gebze-Kocaeli (Turkey)

    2004-07-01

    Thermodynamic analysis was carried out to determine the processing conditions for the synthesis of Mo{sub 2}C powders by chemical vapor reaction (CVR) method using MoO{sub 3}-CH{sub 4}-H{sub 2}-N{sub 2} and MoCl{sub 5}-CH{sub 4}-H{sub 2}-N{sub 2} gaseous mixtures. Equilibrium solid stability diagrams were produced as a function of temperature and MoO{sub 3}/(MoO{sub 3}+CH{sub 4}) or MoCl{sub 5}/(MoCl{sub 5}+CH{sub 4}) reactant gas ratio. The diagrams show that Mo{sub 2}C powders are synthesized at narrow range of experimental variables. Mo powder is produced at high yields when the MoO{sub 3}-CH{sub 4}-H{sub 2} gases are used. Equilibrium gas phase composition and solid yields were also determined. The results of the calculations were compared with those reported in the literature. (orig.)

  7. Highly vibrationally excited CO generated in a low-temperature chemical reaction between carbon vapor and molecular oxygen

    Science.gov (United States)

    Jans, E.; Frederickson, K.; Yurkovich, M.; Musci, B.; Rich, J. W.; Adamovich, I. V.

    2016-08-01

    A chemical flow reactor is used to study the vibrational population distribution of CO produced by a reaction between carbon vapor generated in an arc discharge and molecular oxygen. The results demonstrate formation of highly vibrationally excited CO, up to vibrational level v = 14, at low temperatures, T = 400-450 K, with population inversion at v = 4-7, in a collision-dominated environment, 15-20 Torr. The average vibrational energy per CO molecule formed by the reaction is 0.6-1.2 eV/molecule, which corresponds to 10-20% of reaction enthalpy. The results show feasibility of development of a new CO chemical laser using carbon vapor and oxygen as reactants.

  8. An automatic modeling system of the reaction mechanisms for chemical vapor deposition processes using real-coded genetic algorithms.

    Science.gov (United States)

    Takahashi, Takahiro; Nakai, Hiroyuki; Kinpara, Hiroki; Ema, Yoshinori

    2011-09-01

    The identification of appropriate reaction models is very helpful for developing chemical vapor deposition (CVD) processes. In this study, we have developed an automatic system to model reaction mechanisms in the CVD processes by analyzing the experimental results, which are cross-sectional shapes of the deposited films on substrates with micrometer- or nanometer-sized trenches. We designed the inference engine to model the reaction mechanism in the system by the use of real-coded genetic algorithms (RCGAs). We studied the dependence of the system performance on two methods using simple genetic algorithms (SGAs) and the RCGAs; the one involves the conventional GA operators and the other involves the blend crossover operator (BLX-alpha). Although we demonstrated that the systems using both the methods could successfully model the reaction mechanisms, the RCGAs showed the better performance with respect to the accuracy and the calculation cost for identifying the models.

  9. Mechanisms of chemical vapor generation by aqueous tetrahydridoborate. Recent developments toward the definition of a more general reaction model

    Science.gov (United States)

    D'Ulivo, Alessandro

    2016-05-01

    A reaction model describing the reactivity of metal and semimetal species with aqueous tetrahydridoborate (THB) has been drawn taking into account the mechanism of chemical vapor generation (CVG) of hydrides, recent evidences on the mechanism of interference and formation of byproducts in arsane generation, and other evidences in the field of the synthesis of nanoparticles and catalytic hydrolysis of THB by metal nanoparticles. The new "non-analytical" reaction model is of more general validity than the previously described "analytical" reaction model for CVG. The non-analytical model is valid for reaction of a single analyte with THB and for conditions approaching those typically encountered in the synthesis of nanoparticles and macroprecipitates. It reduces to the previously proposed analytical model under conditions typically employed in CVG for trace analysis (analyte below the μM level, borane/analyte ≫ 103 mol/mol, no interference). The non-analytical reaction model is not able to explain all the interference effects observed in CVG, which can be achieved only by assuming the interaction among the species of reaction pathways of different analytical substrates. The reunification of CVG, the synthesis of nanoparticles by aqueous THB and the catalytic hydrolysis of THB inside a common frame contribute to rationalization of the complex reactivity of aqueous THB with metal and semimetal species.

  10. TEOS-based SiO{sub 2} chemical vapor deposition: Reaction kinetics and related surface chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Bartram, M.E.; Moffat, H.K.

    1995-11-01

    We have developed a comprehensive understanding of thermal TEOS (tetracthylorthosificate, Si(OCH{sub 2}CH{sub 3}){sub 4}) surface chemistry at CVD (chemical vapor deposition) temperatures and pressures. This was accomplished by examining how TEOS reaction rate are influenced by factors critical to the heterogeneous reaction. This includes determining the TEOS pressure dependence, testing if reaction by-products inhibit TEOS decomposition, identifying reaction sites on the surface, and establishing the reaction sites coverage dependencies. We evaluated the pressure dependencies and by-product inhibition with GCMS. The experiments in a cold-wall research reactor revealed that the TEOS surface reaction at 1000K (1) was first-order with respect to TEOS pressure (0.10 to 1.50Torr) and (2) was not inhibited by surface reaction by-products (ethylene, ethanol, and water). Reactivities of surface sites and their coverage dependencies were compared with FTIR. Our experiments demonstrated that two-membered siloxane ((Si-O){sub 2}) rings on the SiO{sub 2} surface were consumed almost instantaneously when exposed to TEOS. Our FTIR experiments also revealed that TEOS decomposition was zero-order with respect to coverages of hydroxyl groups and (by indirect evidence) three-membered siloxane ((Si-O){sub 3}) rings. This type of site-independent reactivity is consistent with TEOS reacting with hydroxyl groups and (Si-O){sub 3} rings via a common rate-determining step at 1000K. With respect to deposition uniformity, our results predict that deposition rates will be insensitive to the relative coverages of (Si-O){sub 3} rings and hydroxyls on SiO{sub 2} as well as the re-adsorbed by-products of the surface reaction. Therefore, it is likely that nonuniform SiO{sub 2} depositions from TEOS reactions are due to depletion of TEOS in the gas-phase and/or thermal gradients.

  11. Chemical transport reactions

    CERN Document Server

    Schäfer, Harald

    2013-01-01

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

  12. Diffusion with chemical reaction: An attempt to explain number density anomalies in experiments involving alkali vapor

    Science.gov (United States)

    Snow, W. L.

    1974-01-01

    The mutual diffusion of two reacting gases is examined which takes place in a bath of inert gas atoms. Solutions are obtained between concentric spheres, each sphere acting as a source for one of the reactants. The calculational model is used to illustrate severe number density gradients observed in absorption experiments with alkali vapor. Severe gradients result when sq root k/D R is approximately 5 where k, D, and R are respectively the second order rate constant, the multicomponent diffusion constant, and the geometrical dimension of the experiment.

  13. Surface chemical/binding reaction of coated Li layer by lithium vapor injectors in LIGHT-1

    Energy Technology Data Exchange (ETDEWEB)

    Ashikawa, Naoko, E-mail: ashikawa@lhd.nifs.ac.jp [National Institute for Fusion Science (Japan); Hirooka, Yoshi; Tsuchiya, Hayato; Chung, K.-S.; Masuzaki, Suguru; Nagayama, Yoshio [National Institute for Fusion Science (Japan)

    2010-11-15

    The Lithium Injection Gettering of Hydrogen and its Transport (LIGHT-1) experiment has begun at the NIFS. To study the material probes installed in the cylindrical vacuum chamber, the chemical characteristics for lithium are analyzed using X-ray photoelectron spectroscopy (XPS). The characteristics of chemical binding between lithium and other impurities are shown to be oxide bindings. In addition, the influence of the vacuum vent effect due to exposure to air was determined in both solid lithium and lithium-coated probes in LIGHT-1. Using the peak positions of Li{sub 2}O and pure lithium, the thickness of the coated lithium is estimated. For the SS316 target, the coated lithium shows two different peaks, Li1s and Fe3p, located at a similar binding energy region. Thus, the real lithium intensities can be measured by the separation of the peaks. After this analysis, the coated thickness of lithium is estimated to be from 8 to 20 nm, and it is not uniform in the Z-axis direction, probably due to erosion by glow discharge.

  14. Novel duplex vapor: Electrochemical method for silicon solar cells. [chemical reactor for a silicon sodium reaction system

    Science.gov (United States)

    Nanis, L.; Sanjurjo, A.; Sancier, K.

    1979-01-01

    The scaled up chemical reactor for a SiF4-Na reaction system is examined for increased reaction rate and production rate. The reaction system which now produces 5 kg batches of mixed Si and NaF is evaluated. The reactor design is described along with an analysis of the increased capacity of the Na chip feeder. The reactor procedure is discussed and Si coalescence in the reaction products is diagnosed.

  15. Simulation and Suppression of the Gas Phase Pre-reaction in Metal-Organic Chemical Vapor Deposition of ZnO

    Institute of Scientific and Technical Information of China (English)

    ZHU Guang-Yao; GU Shu-Lin; ZHU Shun-Ming; TANG Kun; YE Jian-Dong; ZHANG Rong; SHI Yi; ZHENG You-Dou

    2011-01-01

    The reaction mechanism and simulations of the metal-organic chemical vapor deposition reactor for ZnO Sim growth are presented, indicating the temperature of the reaction species. The gas phase pre-reaction can be modulated by several factors or conditions. Simulations verify the relationships between temperature and pyrolysis of precursors, and further reveal that the substrate temperature and flow rate of cooling water have great impacts on te temperature distribution. The experimental results agree with the simulations.%The reaction mechanism and simulations of the metal-organic chemical vapor deposition reactor for ZnO film growth are presented,indicating the temperature of the reaction species.The gas phase pre-reaction can be modulated by several factors or conditions.Simulations verify the relationships between temperature and pyrolysis of precursors,and further reveal that the substrate temperature and flow rate of cooling water have great impacts on the temperature distribution.The experimental results agree with the simulations.ZnO is a wurtzite structure direct-gap semiconductor.Because of its wide bandgap of 3.37eV at room temperature and large exciting binding energy of 60 meV,ZnO is an excellent material for efficient short-wavelength optoelectronic light-emitting devices and detectors.[1] Metal-organic chemical vapor deposition (MOCVD) is a promising method to grow highquality Ⅲ-Ⅴ semiconductor materials,such as GaN and GaAs,[2-5] and is also believed to be suitable for ZnO growth.[6

  16. Pathways for synthesis of new selenium-containing oxo-compounds: Chemical vapor transport reactions, hydrothermal techniques and evaporation method

    Science.gov (United States)

    Kovrugin, Vadim M.; Colmont, Marie; Siidra, Oleg I.; Gurzhiy, Vladislav V.; Krivovichev, Sergey V.; Mentré, Olivier

    2017-01-01

    Due to the low and close melting and sublimation temperatures (340 and 350 °C, respectively), the crystal growth of selenates and/or selenites is generally achieved using either chemical vapor transport routes, hydrothermal methods due to the good solubility and reactivity of (SeO3)2- anions or isothermal evaporation synthesis. Here we report examples many new crystal structures obtained using these synthesis routes. Particularly, description of each process is given with theoretical and practical information assorted with description of selected structures.

  17. Simple Chemical Vapor Deposition Experiment

    Science.gov (United States)

    Pedersen, Henrik

    2014-01-01

    Chemical vapor deposition (CVD) is a process commonly used for the synthesis of thin films for several important technological applications, for example, microelectronics, hard coatings, and smart windows. Unfortunately, the complexity and prohibitive cost of CVD equipment makes it seldom available for undergraduate chemistry students. Here, a…

  18. In-Line Reactions and Ionizations of Vaporized Diphenylchloroarsine and Diphenylcyanoarsine in Atmospheric Pressure Chemical Ionization Mass Spectrometry.

    Science.gov (United States)

    Okumura, Akihiko; Takada, Yasuaki; Watanabe, Susumu; Hashimoto, Hiroaki; Ezawa, Naoya; Seto, Yasuo; Takayama, Yasuo; Sekioka, Ryoji; Yamaguchi, Shintaro; Kishi, Shintaro; Satoh, Takafumi; Kondo, Tomohide; Nagashima, Hisayuki; Nagoya, Tomoki

    2016-07-01

    We propose detecting a fragment ion (Ph2As(+)) using counter-flow introduction atmospheric pressure chemical ionization ion trap mass spectrometry for sensitive air monitoring of chemical warfare vomiting agents diphenylchloroarsine (DA) and diphenylcyanoarsine (DC). The liquid sample containing of DA, DC, and bis(diphenylarsine)oxide (BDPAO) was heated in a dry air line, and the generated vapor was mixed into the humidified air flowing through the sampling line of a mass spectrometer. Humidity effect on the air monitoring was investigated by varying the humidity of the analyzed air sample. Evidence of the in-line conversion of DA and DC to diphenylarsine hydroxide (DPAH) and then BDPAO was obtained by comparing the chronograms of various ions from the beginning of heating. Multiple-stage mass spectrometry revealed that the protonated molecule (MH(+)) of DA, DC, DPAH, and BDPAO could produce Ph2As(+) through their in-source fragmentation. Among the signals of the ions that were investigated, the Ph2As(+) signal was the most intense and increased to reach a plateau with the increased air humidity, whereas the MH(+) signal of DA decreased. It was suggested that DA and DC were converted in-line into BDPAO, which was a major source of Ph2As(+). Graphical Abstract ᅟ.

  19. Competition of silene/silylene chemistry with free radical chain reactions using 1-methylsilacyclobutane in the hot-wire chemical vapor deposition process.

    Science.gov (United States)

    Badran, I; Forster, T D; Roesler, R; Shi, Y J

    2012-10-18

    The gas-phase reaction chemistry of using 1-methylsilacyclobutane (MSCB) in the hot-wire chemical vapor deposition (CVD) process has been investigated by studying the decomposition of MSCB on a heated tungsten filament and subsequent gas-phase reactions in a reactor. Three pathways exist to decompose MSCB on the filament to form ethene/methylsilene, propene/methylsilylene, and methyl radicals. The activation energies for forming propene and methyl radical, respectively, are determined to be 68.7 ± 1.3 and 46.7 ± 2.5 kJ·mol(-1), which demonstrates the catalytic nature of the decomposition. The secondary gas-phase reactions in the hot-wire CVD reactor are characterized by the competition between a free radical chain reaction and the cycloaddition of silene reactive species produced either from the primary decomposition of MSCB on the filament or the isomerization of silylene species. At lower filament temperatures of 1000-1100 °C and short reaction time (t ≤ 15 min), the free radical chain reaction is equally important as the silene chemistry. With increasing filament temperature and reaction time, silene chemistry predominates.

  20. A solid-state nuclear magnetic resonance study of post-plasma reactions in organosilicone microwave plasma-enhanced chemical vapor deposition (PECVD) coatings.

    Science.gov (United States)

    Hall, Colin J; Ponnusamy, Thirunavukkarasu; Murphy, Peter J; Lindberg, Mats; Antzutkin, Oleg N; Griesser, Hans J

    2014-06-11

    Plasma-polymerized organosilicone coatings can be used to impart abrasion resistance and barrier properties to plastic substrates such as polycarbonate. Coating rates suitable for industrial-scale deposition, up to 100 nm/s, can be achieved through the use of microwave plasma-enhanced chemical vapor deposition (PECVD), with optimal process vapors such as tetramethyldisiloxane (TMDSO) and oxygen. However, it has been found that under certain deposition conditions, such coatings are subject to post-plasma changes; crazing or cracking can occur anytime from days to months after deposition. To understand the cause of the crazing and its dependence on processing plasma parameters, the effects of post-plasma reactions on the chemical bonding structure of coatings deposited with varying TMDSO-to-O2 ratios was studied with (29)Si and (13)C solid-state magic angle spinning nuclear magnetic resonance (MAS NMR) using both single-pulse and cross-polarization techniques. The coatings showed complex chemical compositions significantly altered from the parent monomer. (29)Si MAS NMR spectra revealed four main groups of resonance lines, which correspond to four siloxane moieties (i.e., mono (M), di (D), tri (T), and quaternary (Q)) and how they are bound to oxygen. Quantitative measurements showed that the ratio of TMDSO to oxygen could shift the chemical structure of the coating from 39% to 55% in Q-type bonds and from 28% to 16% for D-type bonds. Post-plasma reactions were found to produce changes in relative intensities of (29)Si resonance lines. The NMR data were complemented by Fourier transform infrared (FTIR) spectroscopy. Together, these techniques have shown that the bonding environment of Si is drastically altered by varying the TMDSO-to-O2 ratio during PECVD, and that post-plasma reactions increase the cross-link density of the silicon-oxygen network. It appears that Si-H and Si-OH chemical groups are the most susceptible to post-plasma reactions. Coatings produced at a

  1. Microfluidic chemical reaction circuits

    Science.gov (United States)

    Lee, Chung-cheng; Sui, Guodong; Elizarov, Arkadij; Kolb, Hartmuth C.; Huang, Jiang; Heath, James R.; Phelps, Michael E.; Quake, Stephen R.; Tseng, Hsian-rong; Wyatt, Paul; Daridon, Antoine

    2012-06-26

    New microfluidic devices, useful for carrying out chemical reactions, are provided. The devices are adapted for on-chip solvent exchange, chemical processes requiring multiple chemical reactions, and rapid concentration of reagents.

  2. Oxocentered Cu(II) lead selenite honeycomb lattices hosting Cu(I)Cl2 groups obtained by chemical vapor transport reactions.

    Science.gov (United States)

    Kovrugin, Vadim M; Colmont, Marie; Siidra, Oleg I; Mentré, Olivier; Al-Shuray, Alexander; Gurzhiy, Vladislav V; Krivovichev, Sergey V

    2015-06-11

    Chemical vapor transport (CVT) reactions were used to prepare three modular mixed-valent Cu(I)-Cu(II) compounds, (Pb2Cu(2+)9O4)(SeO3)4(Cu(+)Cl(2))Cl5 (1), (PbCu(2+)5O2)(SeO3)2(Cu(+)Cl2)Cl3 (2), and (Pb(x)Cu(2+)(6-x)O2)(SeO3)2(Cu(+)Cl2)K(1-x)Cl(4-x) (x = 0.20) (3). In their crystal structures chains of anion-centered (OCu(2+)4) and (OCu(2+)3Pb) tetrahedra form honeycomb-like double layers with cavities occupied by linear [Cu(+)Cl2](-) groups.

  3. Tungsten chemical vapor deposition method

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Kiichi; Takeda, Nobuo.

    1993-07-13

    A tungsten chemical vapor deposition method is described, comprising: a first step of selectively growing a first thin tungsten film of a predetermined thickness in a desired region on the surface of a silicon substrate by reduction of a WF[sub 6] gas introduced into an atmosphere of a predetermined temperature containing said silicon substrate; and a second step of selectively growing a second tungsten film of a predetermined thickness on said first thin tungsten film by reduction of said WF[sub 6] with a silane gas further introduced into said atmosphere, wherein the surface state of said substrate is monitored by a pyrometer and the switching from said first step to said second step is performed when the emissivity of infrared light from the substrate surfaces reaches a predetermined value.

  4. Decomposition of hexamethyldisilane on a hot tungsten filament and gas-phase reactions in a hot-wire chemical vapor deposition reactor.

    Science.gov (United States)

    Shi, Yujun; Li, Xinmao; Tong, Ling; Toukabri, Rim; Eustergerling, Brett

    2008-05-14

    To study the effect of an Si-Si bond on gas-phase reaction chemistry in the hot-wire chemical vapor deposition (HWCVD) process with a single source alkylsilane molecule, soft ionization with a vacuum ultraviolet wavelength of 118 nm was used with time-of-flight mass spectrometry to examine the products from the primary decomposition of hexamethyldisilane (HMDS) on a heated tungsten (W) filament and from secondary gas-phase reactions in a HWCVD reactor. It is found that both Si-Si and Si-C bonds break when HMDS decomposes on the W filament. The dominance of the breakage of Si-Si over Si-C bond has been demonstrated. In the reactor, the abstraction of methyl and H atom, respectively, from the abundant HMDS molecules by the dominant primary trimethylsilyl radicals produces tetramethylsilane (TMS) and trimethylsilane (TriMS). Along with TMS and TriMS, various other alkyl-substituted silanes (m/z = 160, 204, 262) and silyl-substituted alkanes (m/z = 218, 276, 290) are also formed from radical combination reactions. With HMDS, an increasing number of Si-Si bonds are found in the gas-phase reaction products aside from the Si-C bond which has been shown to be the major bond connection in the products when TMS is used in the same reactor. Three methyl-substituted 1,3-disilacyclobutane species (m/z = 116, 130, 144) are present in the reactor with HMDS, suggesting a more active involvement from the reactive silene intermediates.

  5. Chemical burn or reaction

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/article/000059.htm Chemical burn or reaction To use the sharing features on this page, please enable JavaScript. Chemicals that touch skin can lead to a reaction on the skin, throughout the body, or both. ...

  6. HANFORD CHEMICAL VAPORS WORKER CONCERNS & EXPOSURE EVALUATION

    Energy Technology Data Exchange (ETDEWEB)

    ANDERSON, T.J.

    2006-12-20

    Chemical vapor emissions from underground hazardous waste storage tanks on the Hanford site in eastern Washington State are a potential concern because workers enter the tank farms on a regular basis for waste retrievals, equipment maintenance, and surveillance. Tank farm contractors are in the process of retrieving all remaining waste from aging single-shell tanks, some of which date to World War II, and transferring it to newer double-shell tanks. During the waste retrieval process, tank farm workers are potentially exposed to fugitive chemical vapors that can escape from tank headspaces and other emission points. The tanks are known to hold more than 1,500 different species of chemicals, in addition to radionuclides. Exposure assessments have fully characterized the hazards from chemical vapors in half of the tank farms. Extensive sampling and analysis has been done to characterize the chemical properties of hazardous waste and to evaluate potential health hazards of vapors at the ground surface, where workers perform maintenance and waste transfer activities. Worker concerns. risk communication, and exposure assessment are discussed, including evaluation of the potential hazards of complex mixtures of chemical vapors. Concentrations of vapors above occupational exposure limits-(OEL) were detected only at exhaust stacks and passive breather filter outlets. Beyond five feet from the sources, vapors disperse rapidly. No vapors have been measured above 50% of their OELs more than five feet from the source. Vapor controls are focused on limited hazard zones around sources. Further evaluations of vapors include analysis of routes of exposure and thorough analysis of nuisance odors.

  7. Translated chemical reaction networks.

    Science.gov (United States)

    Johnston, Matthew D

    2014-05-01

    Many biochemical and industrial applications involve complicated networks of simultaneously occurring chemical reactions. Under the assumption of mass action kinetics, the dynamics of these chemical reaction networks are governed by systems of polynomial ordinary differential equations. The steady states of these mass action systems have been analyzed via a variety of techniques, including stoichiometric network analysis, deficiency theory, and algebraic techniques (e.g., Gröbner bases). In this paper, we present a novel method for characterizing the steady states of mass action systems. Our method explicitly links a network's capacity to permit a particular class of steady states, called toric steady states, to topological properties of a generalized network called a translated chemical reaction network. These networks share their reaction vectors with their source network but are permitted to have different complex stoichiometries and different network topologies. We apply the results to examples drawn from the biochemical literature.

  8. Chemical vapor deposition reactor. [providing uniform film thickness

    Science.gov (United States)

    Chern, S. S.; Maserjian, J. (Inventor)

    1977-01-01

    An improved chemical vapor deposition reactor is characterized by a vapor deposition chamber configured to substantially eliminate non-uniformities in films deposited on substrates by control of gas flow and removing gas phase reaction materials from the chamber. Uniformity in the thickness of films is produced by having reactive gases injected through multiple jets which are placed at uniformally distributed locations. Gas phase reaction materials are removed through an exhaust chimney which is positioned above the centrally located, heated pad or platform on which substrates are placed. A baffle is situated above the heated platform below the mouth of the chimney to prevent downdraft dispersion and scattering of gas phase reactant materials.

  9. Chemical kinetics of gas reactions

    CERN Document Server

    Kondrat'Ev, V N

    2013-01-01

    Chemical Kinetics of Gas Reactions explores the advances in gas kinetics and thermal, photochemical, electrical discharge, and radiation chemical reactions. This book is composed of 10 chapters, and begins with the presentation of general kinetic rules for simple and complex chemical reactions. The next chapters deal with the experimental methods for evaluating chemical reaction mechanisms and some theories of elementary chemical processes. These topics are followed by discussions on certain class of chemical reactions, including unimolecular, bimolecular, and termolecular reactions. The rema

  10. A copper vapor laser by using a copper-vapor-complex reaction at a low temperature

    OpenAIRE

    Kano, Toshiyuki; Taniguchi, Hiroshi; Saito, Hiroshi

    1987-01-01

    A copper vapor laser performance by using ametal-vapor-complex reaction (Cu+AlBr3) is reported. The laser operation is obtained at a low temperature without externalheating because of the AlBr3 vapors evaporating at a room temperature. The copper vapor laser using this metal-vapor-complex reaction has an advantage of deposition-free of a metallic copper to the laser tube wall, which is different from the copper halide and the organometallic copper lasers.

  11. Chemical vapor deposition coating for micromachines

    Energy Technology Data Exchange (ETDEWEB)

    MANI,SEETHAMBAL S.; FLEMING,JAMES G.; SNIEGOWSKI,JEFFRY J.; DE BOER,MAARTEN P.; IRWIN,LAWRENCE W.; WALRAVEN,JEREMY A.; TANNER,DANELLE M.; DUGGER,MICHAEL T.

    2000-04-21

    Two major problems associated with Si-based MEMS devices are stiction and wear. Surface modifications are needed to reduce both adhesion and friction in micromechanical structures to solve these problems. In this paper, the authors will present a process used to selectively coat MEMS devices with tungsten using a CVD (Chemical Vapor Deposition) process. The selective W deposition process results in a very conformal coating and can potentially solve both stiction and wear problems confronting MEMS processing. The selective deposition of tungsten is accomplished through silicon reduction of WF{sub 6}, which results in a self-limiting reaction. The selective deposition of W only on polysilicon surfaces prevents electrical shorts. Further, the self-limiting nature of this selective W deposition process ensures the consistency necessary for process control. Selective tungsten is deposited after the removal of the sacrificial oxides to minimize process integration problems. This tungsten coating adheres well and is hard and conducting, requirements for device performance. Furthermore, since the deposited tungsten infiltrates under adhered silicon parts and the volume of W deposited is less than the amount of Si consumed, it appears to be possible to release stuck parts that are contacted over small areas such as dimples. Results from tungsten deposition on MEMS structures with dimples will be presented. The effect of wet and vapor phase cleanings prior to the deposition will be discussed along with other process details. The W coating improved wear by orders of magnitude compared to uncoated parts. Tungsten CVD is used in the integrated-circuit industry, which makes this approach manufacturable.

  12. Chemical vapor deposition of mullite coatings

    Science.gov (United States)

    Sarin, Vinod; Mulpuri, Rao

    1998-01-01

    This invention is directed to the creation of crystalline mullite coatings having uniform microstructure by chemical vapor deposition (CVD). The process comprises the steps of establishing a flow of reactants which will yield mullite in a CVD reactor, and depositing a crystalline coating from the reactant flow. The process will yield crystalline coatings which are dense and of uniform thickness.

  13. Oxidation Resistance of CVD (Chemical Vapor Deposition) Coatings

    Science.gov (United States)

    1987-02-01

    carbonaceous residuoe were overcome, and dense, iadherent, coat-ings which :ýtop oxidat-ion Of the substrate art! reliably produced. The iridium deposition...flow, pressure and geometry within the reaction chamber, and substrate material. For the coating to have high integrity and adhesion to the substrate...entirely produced by Ultramet using chemical vapor deposition and a novel integrated fabrication technique. Coating the inside of a long chamber presents

  14. Combustion chemical vapor desposited coatings for thermal barrier coating systems

    Energy Technology Data Exchange (ETDEWEB)

    Hampikian, J.M.; Carter, W.B. [Georgia Institute of Technology, Atlanta, GA (United States)

    1995-10-01

    The new deposition process, combustion chemical vapor deposition, shows a great deal of promise in the area of thermal barrier coating systems. This technique produces dense, adherent coatings, and does not require a reaction chamber. Coatings can therefore be applied in the open atmosphere. The process is potentially suitable for producing high quality CVD coatings for use as interlayers between the bond coat and thermal barrier coating, and/or as overlayers, on top of thermal barrier coatings.

  15. Making Ceramic Fibers By Chemical Vapor

    Science.gov (United States)

    Revankar, Vithal V. S.; Hlavacek, Vladimir

    1994-01-01

    Research and development of fabrication techniques for chemical vapor deposition (CVD) of ceramic fibers presented in two reports. Fibers of SiC, TiB2, TiC, B4C, and CrB2 intended for use as reinforcements in metal-matrix composite materials. CVD offers important advantages over other processes: fibers purer and stronger and processed at temperatures below melting points of constituent materials.

  16. Laser Velocimetry of Chemical Vapor Deposition Flows

    Science.gov (United States)

    1993-01-01

    Laser velocimetry (LV) is being used to measure the gas flows in chemical vapor deposition (CVD) reactors. These gas flow measurements can be used to improve industrial processes in semiconductor and optical layer deposition and to validate numerical models. Visible in the center of the picture is the graphite susceptor glowing orange-hot at 600 degrees C. It is inductively heated via the copper cool surrounding the glass reactor.

  17. Chemical reaction and separation method

    NARCIS (Netherlands)

    Jansen, J.C.; Kapteijn, F.; Strous, S.A.

    2005-01-01

    The invention is directed to process for performing a chemical reaction in a reaction mixture, which reaction produces water as by-product, wherein the reaction mixture is in contact with a hydroxy sodalite membrane, through which water produced during the reaction is removed from the reaction mixtu

  18. Mass Transfer with Chemical Reaction.

    Science.gov (United States)

    DeCoursey, W. J.

    1987-01-01

    Describes the organization of a graduate course dealing with mass transfer, particularly as it relates to chemical reactions. Discusses the course outline, including mathematics models of mass transfer, enhancement of mass transfer rates by homogeneous chemical reaction, and gas-liquid systems with chemical reaction. (TW)

  19. Mass Transfer with Chemical Reaction.

    Science.gov (United States)

    DeCoursey, W. J.

    1987-01-01

    Describes the organization of a graduate course dealing with mass transfer, particularly as it relates to chemical reactions. Discusses the course outline, including mathematics models of mass transfer, enhancement of mass transfer rates by homogeneous chemical reaction, and gas-liquid systems with chemical reaction. (TW)

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

    NARCIS (Netherlands)

    Klosse, K.

    1975-01-01

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

  1. Direct synthesis of large area graphene on insulating substrate by gallium vapor-assisted chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Murakami, Katsuhisa, E-mail: k.murakami@bk.tsukuba.ac.jp; Hiyama, Takaki; Kuwajima, Tomoya; Fujita, Jun-ichi [Institute of Applied Physics, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573 (Japan); Tsukuba Research Center for Interdisciplinary Materials Science, University of Tsukuba, Tsukuba 305-8573 (Japan); Tanaka, Shunsuke; Hirukawa, Ayaka [Institute of Applied Physics, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573 (Japan); Kano, Emi [Institute of Applied Physics, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573 (Japan); National Institute for Materials Science, Tsukuba 305-0047 (Japan); Takeguchi, Masaki [National Institute for Materials Science, Tsukuba 305-0047 (Japan)

    2015-03-02

    A single layer of graphene with dimensions of 20 mm × 20 mm was grown directly on an insulating substrate by chemical vapor deposition using Ga vapor catalysts. The graphene layer showed highly homogeneous crystal quality over a large area on the insulating substrate. The crystal quality of the graphene was measured by Raman spectroscopy and was found to improve with increasing Ga vapor density on the reaction area. High-resolution transmission electron microscopy observations showed that the synthesized graphene had a perfect atomic-scale crystal structure within its grains, which ranged in size from 50 nm to 200 nm.

  2. Combustion chemical vapor deposited coatings for thermal barrier coating systems

    Energy Technology Data Exchange (ETDEWEB)

    Hampikian, J.M.; Carter, W.B. [Georgia Institute of Technology, Atlanta, GA (United States). School of Materials Science and Engineering

    1995-12-31

    The new deposition process, combustion chemical vapor deposition, shows a great deal of promise in the area of thermal barrier coating systems. This technique produces dense, adherent coatings, and does not require a reaction chamber. Coatings can therefore be applied in the open atmosphere. The process is potentially suitable for producing high quality CVD coatings for use as interlayers between the bond coat and thermal barrier coating, and/or as overlayers, on top of thermal barrier coatings. In this report, the evaluation of alumina and ceria coatings on a nickel-chromium alloy is described.

  3. Combustion chemical vapor deposited coatings for thermal barrier coating systems

    Energy Technology Data Exchange (ETDEWEB)

    Hampikian, J.M.; Carter, W.B. [Georgia Institute of Technology, Atlanta, GA (United States). School of Materials Science and Engineering

    1995-12-31

    The new deposition process, combustion chemical vapor deposition, shows a great deal of promise in the area of thermal barrier coating systems. This technique produces dense, adherent coatings, and does not require a reaction chamber. Coatings can therefore be applied in the open atmosphere. The process is potentially suitable for producing high quality CVD coatings for use as interlayers between the bond coat and thermal barrier coating, and/or as overlayers, on top of thermal barrier coatings. In this report, the evaluation of alumina and ceria coatings on a nickel-chromium alloy is described.

  4. Heterogeneous and homogeneous reactions of pyrolysis vapors from pine wood

    NARCIS (Netherlands)

    Hoekstra, E.; Westerhof, R.J.M.; Brilman, D.W.F.; Swaaij, van W.P.M.; Kersten, S.R.A.; Hogendoorn, J.A.; Windt, M.

    2012-01-01

    To maximize oil yields in the fast pyrolysis of biomass it is generally accepted that vapors need to be rapidly quenched. The influence of the heterogeneous and homogeneous vapor-phase reactions on yields and oil composition were studied using a fluidized-bed reactor. Even high concentrations of min

  5. Speeding chemical reactions by focusing

    CERN Document Server

    Lacasta, A M; Sancho, J M; Lindenberg, K

    2012-01-01

    We present numerical results for a chemical reaction of colloidal particles which are transported by a laminar fluid and are focused by periodic obstacles in such a way that the two components are well mixed and consequently the chemical reaction is speeded up. The roles of the various system parameters (diffusion coefficients, reaction rate, obstacles sizes) are studied. We show that focusing speeds up the reaction from the diffusion limited rate (t to the power -1/2) to very close to the perfect mixing rate, (t to the power -1).

  6. Fundamentals of chemical reaction engineering

    CERN Document Server

    Davis, Mark E

    2012-01-01

    Appropriate for a one-semester undergraduate or first-year graduate course, this text introduces the quantitative treatment of chemical reaction engineering. It covers both homogeneous and heterogeneous reacting systems and examines chemical reaction engineering as well as chemical reactor engineering. The authors take a chemical approach, helping students develop an intuitive feeling for concepts, rather than an engineering approach, which tends to overlook the inner workings of systems and objects.Each chapter contains numerous worked-out problems and real-world vignettes involving commercia

  7. The Influence of Chemical Composition on LNG Pool Vaporization

    Directory of Open Access Journals (Sweden)

    Yu Zhidong

    2017-01-01

    Full Text Available A model is used to examine the influence of chemical composition on the vaporization rate of LNG during spreading. Calculations have been performed whereby the vaporization rate of the LNG mixtures has been compared to the vaporization of pure methane under the initial conditions. The detailed results indicate that the vaporization rate LNG mixture is different to that of pure methane. LNG as the liquid mixture gets rich in ethane and isobaric latent heat increases rapidly, leading to the rate vaporization of LNG decrease in compared to pure methane.

  8. Chemical vapor deposited fiber coatings and chemical vapor infiltrated ceramic matrix composites

    Energy Technology Data Exchange (ETDEWEB)

    Kmetz, M.A.

    1992-01-01

    Conventional Chemical Vapor Deposition (CVD) and Organometallic Chemical Vapor Deposition (MOCVD) were employed to deposit a series of interfacial coatings on SiC and carbon yarn. Molybdenum, tungsten and chromium hexacarbonyls were utilized as precursors in a low temperature (350[degrees]C) MOCVD process to coat SiC yarn with Mo, W and Cr oxycarbides. Annealing studies performed on the MoOC and WOC coated SiC yarns in N[sub 2] to 1,000[degrees]C establish that further decomposition of the oxycarbides occurred, culminating in the formation of the metals. These metals were then found to react with Si to form Mo and W disilicide coatings. In the Cr system, heating in N[sub 2] above 800[degrees]C resulted in the formation of a mixture of carbides and oxides. Convention CVD was also employed to coat SiC and carbon yarn with C, Bn and a new interface designated BC (a carbon-boron alloy). The coated tows were then infiltrated with SiC, TiO[sub 2], SiO[sub 2] and B[sub 4]C by a chemical vapor infiltration process. The B-C coatings were found to provide advantageous interfacial properties over carbon and BN coatings in several different composite systems. The effectiveness of these different coatings to act as a chemically inert barrier layer and their relationship to the degree of interfacial debonding on the mechanical properties of the composites were examined. The effects of thermal stability and strength of the coated fibers and composites were also determined for several difference atmospheres. In addition, a new method for determining the tensile strength of the as-received and coated yarns was also developed. The coated fibers and composites were further characterized by AES, SEM, XPS, IR and X-ray diffraction analysis.

  9. Reduction of chemical reaction models

    Science.gov (United States)

    Frenklach, Michael

    1991-01-01

    An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

  10. Advanced deposition model for thermal activated chemical vapor deposition

    Science.gov (United States)

    Cai, Dang

    Thermal Activated Chemical Vapor Deposition (TACVD) is defined as the formation of a stable solid product on a heated substrate surface from chemical reactions and/or dissociation of gaseous reactants in an activated environment. It has become an essential process for producing solid film, bulk material, coating, fibers, powders and monolithic components. Global market of CVD products has reached multi billions dollars for each year. In the recent years CVD process has been extensively used to manufacture semiconductors and other electronic components such as polysilicon, AlN and GaN. Extensive research effort has been directed to improve deposition quality and throughput. To obtain fast and high quality deposition, operational conditions such as temperature, pressure, fluid velocity and species concentration and geometry conditions such as source-substrate distance need to be well controlled in a CVD system. This thesis will focus on design of CVD processes through understanding the transport and reaction phenomena in the growth reactor. Since the in situ monitor is almost impossible for CVD reactor, many industrial resources have been expended to determine the optimum design by semi-empirical methods and trial-and-error procedures. This approach has allowed the achievement of improvements in the deposition sequence, but begins to show its limitations, as this method cannot always fulfill the more and more stringent specifications of the industry. To resolve this problem, numerical simulation is widely used in studying the growth techniques. The difficulty of numerical simulation of TACVD crystal growth process lies in the simulation of gas phase and surface reactions, especially the latter one, due to the fact that very limited kinetic information is available in the open literature. In this thesis, an advanced deposition model was developed to study the multi-component fluid flow, homogeneous gas phase reactions inside the reactor chamber, heterogeneous surface

  11. Self-organization and nanostructure formation in chemical vapor deposition

    Science.gov (United States)

    Walgraef, Daniel

    2013-10-01

    When thin films are grown on a substrate by chemical vapor deposition, the evolution of the first deposited layers may be described, on mesoscopic scales, by dynamical models of the reaction-diffusion type. For monatomic layers, such models describe the evolution of atomic coverage due to the combined effect of reaction terms representing adsorption-desorption and chemical processes and nonlinear diffusion terms that are of the Cahn-Hilliard type. This combination may lead, below a critical temperature, to the instability of uniform deposited layers. This instability triggers the formation of nanostructures corresponding to regular spatial variations of substrate coverage. Patterns wavelengths and symmetries are selected by dynamical variables and not by variational arguments. According to the balance between reaction- and diffusion-induced nonlinearities, a succession of nanostructures including hexagonal arrays of dots, stripes, and localized structures of various types may be obtained. These structures may initiate different growth mechanisms, including Volmer-Weber and Frank-Van der Merwe types of growth. The relevance of this approach to the study of deposited layers of different species is discussed.

  12. Kinematically complete chemical reaction dynamics

    Science.gov (United States)

    Trippel, S.; Stei, M.; Otto, R.; Hlavenka, P.; Mikosch, J.; Eichhorn, C.; Lourderaj, U.; Zhang, J. X.; Hase, W. L.; Weidemüller, M.; Wester, R.

    2009-11-01

    Kinematically complete studies of molecular reactions offer an unprecedented level of insight into the dynamics and the different mechanisms by which chemical reactions occur. We have developed a scheme to study ion-molecule reactions by velocity map imaging at very low collision energies. Results for the elementary nucleophilic substitution (SN2) reaction Cl- + CH3I → ClCH3 + I- are presented and compared to high-level direct dynamics trajectory calculations. Furthermore, an improved design of the crossed-beam imaging spectrometer with full three-dimensional measurement capabilities is discussed and characterization measurements using photoionization of NH3 and photodissociation of CH3I are presented.

  13. Chemical Vapor Deposition at High Pressure in a Microgravity Environment

    Science.gov (United States)

    McCall, Sonya; Bachmann, Klaus; LeSure, Stacie; Sukidi, Nkadi; Wang, Fuchao

    1999-01-01

    In this paper we present an evaluation of critical requirements of organometallic chemical vapor deposition (OMCVD) at elevated pressure for a channel flow reactor in a microgravity environment. The objective of using high pressure is to maintain single-phase surface composition for materials that have high thermal decomposition pressure at their optimum growth temperature. Access to microgravity is needed to maintain conditions of laminar flow, which is essential for process analysis. Based on ground based observations we present an optimized reactor design for OMCVD at high pressure and reduced gravity. Also, we discuss non-intrusive real-time optical monitoring of flow dynamics coupled to homogeneous gas phase reactions, transport and surface processes. While suborbital flights may suffice for studies of initial stages of heteroepitaxy experiments in space are essential for a complete evaluation of steady-state growth.

  14. The effect of titanium nanoparticles on Na–water vapor reaction at 105 °C

    Energy Technology Data Exchange (ETDEWEB)

    Park, Gunyeop; Kim, Soo Jae [Department of Mechanical Engineering, POSTECH, Pohang 790-784, Gyeongbuk (Korea, Republic of); Park, Hyun Sun, E-mail: hejsunny@postech.ac.kr [Division of Advanced Nuclear Engineering, POSTECH, Pohang 790-784, Gyeongbuk (Korea, Republic of); Kim, Moo Hwan [Division of Advanced Nuclear Engineering, POSTECH, Pohang 790-784, Gyeongbuk (Korea, Republic of); Korea Institute of Nuclear Safety, Yuseong, Daejeon 305-338 (Korea, Republic of)

    2015-11-15

    Highlights: • Na based Titanium Nanofluid (NaTiNF) has been produced. • We experimentally investigate the suppressed reactivity of NaTiNF. • We conduct NaTiNF–water vapor reaction experiment with visualization. • We demonstrate a lower temperature increment of NaTiNF than Na. • We observe a stable surface behavior of NaTiNF while vigorous surface reaction of Na. - Abstract: We investigated the suppressing effect of Sodium-based Titanium Nanofluid (NaTiNF) on the Sodium–water Vapor Reaction (SVR). The increases in temperature during the reaction of pure sodium (Na) and NaTiNF with water vapor were measured, and surface reaction phenomena were recorded using a high-speed camera. The temperature increase in the reaction of NaTiNF with water vapor was slower than that of Na. From the visualization view, the surface of NaTiNF remained stable whereas the surface of Na reacted vigorously during the reaction. This difference in behavior demonstrates that titanium nanoparticles (Ti NPs) of NaTiNF impede the contact between Na and water, and thereby suppress the chemical reactivity of the SVR.

  15. Chemical Fractionation in the Silicate Vapor Atmosphere of the Earth

    CERN Document Server

    Pahlevan, Kaveh; Eiler, John; 10.1016/j.epsl.2010.10.03

    2010-01-01

    Despite its importance to questions of lunar origin, the chemical composition of the Moon is not precisely known. In recent years, however, the isotopic composition of lunar samples has been determined to high precision and found to be indistinguishable from the terrestrial mantle despite widespread isotopic heterogeneity in the Solar System. In the context of the giant-impact hypothesis, this level of isotopic homogeneity can evolve if the proto-lunar disk and post-impact Earth undergo turbulent mixing into a single uniform reservoir while the system is extensively molten and partially vaporized. In the absence of liquid-vapor separation, such a model leads to the lunar inheritance of the chemical composition of the terrestrial magma ocean. Hence, the turbulent mixing model raises the question of how chemical differences arose between the silicate Earth and Moon. Here we explore the consequences of liquid-vapor separation in one of the settings relevant to the lunar composition: the silicate vapor atmosphere...

  16. Kinetic model of gas-phase reactions in the chemical vapor deposition of propane%丙烷化学气相沉积均相热解反应动力学模拟

    Institute of Scientific and Technical Information of China (English)

    徐伟; 张中伟; 白瑞成; 李爱军; 王俊山; 孙晋良

    2014-01-01

    采用均相反应机理来考察丙烷在热解炭化学气相沉积( CVD)条件下的均相热解反应动力学。提出的反应机理包含285种气相组分和1074个基元反应,其中大部分反应可逆。该反应机理结合全混反应器模型和平推流反应器模型分别形成丙烷热解的0维和1维反应动力学模型,计算得到组分浓度随温度和滞留时间的分布函数,并与实验结果比较。结果表明,此反应机理可以复制出主要产物的形成路径,两个反应模型都能准确地预测小分子随温度和滞留时间的分布函数,并能较好地预测大分子随温度和滞留时间的变化趋势。在1248 K和滞留时间为1 s条件下,对丙烷的热解进行反应流速率分析并对重要产物进行灵敏度分析,以确定丙烷热解的主要反应路径和重要的反应步骤。最后,讨论如炔丙基、环戊二烯基和茚基等自由基在稠环芳香烃形成过程中起到的重要作用。%The chemical kinetics of propane pyrolysis in chemical vapor deposition ( CVD) is investigated in 1074 reactions con-sisting of 285 species to understand chemistry of CVD from propane. The reaction mechanism is modeled in a perfectly stirred reac-tor and a continuous tubular reactor, to produce a 0-D and a 1-D propane pyrolysis model, respectively. The concentration profiles of gas-phase products in the axial direction of the reactor as functions of temperature and residence time are computed with the DE-TCHEM software package designed for computing time-dependent homogeneous reactions. Comparison between simulated and ex-perimental results shows that the mechanism gives the formation pathway for all major products and can predict the concentration profiles of minor products. Main reaction paths and crucial reaction steps have been determined at 1248 K for 1s by analyzing the flux of the main products. The significant roles of radicals such as propargyl, cyclopentadienyl and indenyl

  17. Tip-based chemical vapor deposition with a scanning nano-heater

    NARCIS (Netherlands)

    Gaitas, A.

    2013-01-01

    In this preliminary effort, a moving nano-heater directs a chemical vapor deposition reaction (nano-CVD) demonstrating a tip-based nanofabrication (TBN) method. Localized nano-CVD of copper (Cu) and copper oxide (CuO) on a silicon (Si) and silicon oxide (SiO2) substrate from gasses, namely sublimate

  18. Advances in the chemical vapor deposition (CVD) of Tantalum

    DEFF Research Database (Denmark)

    Mugabi, James Atwoki; Eriksen, Søren; Christensen, Erik

    2014-01-01

    The chemical stability of tantalum in hot acidic media has made it a key material in the protection of industrial equipment from corrosion under such conditions. The Chemical Vapor Deposition of tantalum to achieve such thin corrosion resistant coatings is one of the most widely mentioned examples...

  19. Apparent tunneling in chemical reactions

    DEFF Research Database (Denmark)

    Henriksen, Niels Engholm; Hansen, Flemming Yssing; Billing, G. D.

    2000-01-01

    A necessary condition for tunneling in a chemical reaction is that the probability of crossing a barrier is non-zero, when the energy of the reactants is below the potential energy of the barrier. Due to the non-classical nature (i.e, momentum uncertainty) of vibrational states this is, however, ...... to the high momentum tail of the initial vibrational state of nitrogen, allowing for amplitude to cross over the barrier. (C) 2000 Elsevier Science B.V. All rights reserved....

  20. Experimental Demonstrations in Teaching Chemical Reactions.

    Science.gov (United States)

    Hugerat, Muhamad; Basheer, Sobhi

    2001-01-01

    Presents demonstrations of chemical reactions by employing different features of various compounds that can be altered after a chemical change occurs. Experimental activities include para- and dia-magnetism in chemical reactions, aluminum reaction with base, reaction of acid with carbonates, use of electrochemical cells for demonstrating chemical…

  1. Simulation of low-temperature, atmospheric-pressure plasma enhanced chemical vapor deposition reactors

    OpenAIRE

    Lorant, Christophe; Descamps, Pierre; De Wilde, Juray; 1st BeLux workshop on “Coating, Materials, surfaces and Interfaces

    2014-01-01

    The simulation of low-temperature, atmospheric-pressure plasma enhanced chemical vapor deposition reactors is challenging due to the coupling of the fluid dynamics, the chemical reactions and the electric field and the stiffness of the resulting mathematical system. The model equations and the rigorous model reduction to reduce the stiffness are addressed in this paper. Considering pure nitrogen plasma, simulations with two configurations are discussed.

  2. A reversible nanoconfined chemical reaction.

    Science.gov (United States)

    Nielsen, Thomas K; Bösenberg, Ulrike; Gosalawit, Rapee; Dornheim, Martin; Cerenius, Yngve; Besenbacher, Flemming; Jensen, Torben R

    2010-07-27

    Hydrogen is recognized as a potential, extremely interesting energy carrier system, which can facilitate efficient utilization of unevenly distributed renewable energy. A major challenge in a future "hydrogen economy" is the development of a safe, compact, robust, and efficient means of hydrogen storage, in particular, for mobile applications. Here we report on a new concept for hydrogen storage using nanoconfined reversible chemical reactions. LiBH4 and MgH2 nanoparticles are embedded in a nanoporous carbon aerogel scaffold with pore size Dmax approximately 21 nm and react during release of hydrogen and form MgB2. The hydrogen desorption kinetics is significantly improved compared to bulk conditions, and the nanoconfined system has a high degree of reversibility and stability and possibly also improved thermodynamic properties. This new scheme of nanoconfined chemistry may have a wide range of interesting applications in the future, for example, within the merging area of chemical storage of renewable energy.

  3. SAW Sensors for Chemical Vapors and Gases.

    Science.gov (United States)

    Devkota, Jagannath; Ohodnicki, Paul R; Greve, David W

    2017-04-08

    Surface acoustic wave (SAW) technology provides a sensitive platform for sensing chemicals in gaseous and fluidic states with the inherent advantages of passive and wireless operation. In this review, we provide a general overview on the fundamental aspects and some major advances of Rayleigh wave-based SAW sensors in sensing chemicals in a gaseous phase. In particular, we review the progress in general understanding of the SAW chemical sensing mechanism, optimization of the sensor characteristics, and the development of the sensors operational at different conditions. Based on previous publications, we suggest some appropriate sensing approaches for particular applications and identify new opportunities and needs for additional research in this area moving into the future.

  4. Vaporization of a mixed precursors in chemical vapor deposition for YBCO films

    Science.gov (United States)

    Zhou, Gang; Meng, Guangyao; Schneider, Roger L.; Sarma, Bimal K.; Levy, Moises

    1995-01-01

    Single phase YBa2Cu3O7-delta thin films with T(c) values around 90 K are readily obtained by using a single source chemical vapor deposition technique with a normal precursor mass transport. The quality of the films is controlled by adjusting the carrier gas flow rate and the precursor feed rate.

  5. Learning to predict chemical reactions.

    Science.gov (United States)

    Kayala, Matthew A; Azencott, Chloé-Agathe; Chen, Jonathan H; Baldi, Pierre

    2011-09-26

    Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles, respectively, are not high throughput, are not generalizable or scalable, and lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry data set consisting of 1630 full multistep reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top-ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of nonproductive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

  6. A novel induction heater for chemical vapor deposition

    Science.gov (United States)

    Ong, C. W.; Wong, H. K.; Sin, K. S.; Yip, S. T.; Chik, K. P.

    1989-06-01

    We report how an induction cooker for household use can be modified for heating substrate or heating gases to high temperature in a chemical vapor deposition system. Only minor changes of the cooker are necessary. Stable substrate temperature as high as 900 °C was achieved with input power of about 1150 W.

  7. Chemical Vapor Deposition of Aluminum Oxide Thin Films

    Science.gov (United States)

    Vohs, Jason K.; Bentz, Amy; Eleamos, Krystal; Poole, John; Fahlman, Bradley D.

    2010-01-01

    Chemical vapor deposition (CVD) is a process routinely used to produce thin films of materials via decomposition of volatile precursor molecules. Unfortunately, the equipment required for a conventional CVD experiment is not practical or affordable for many undergraduate chemistry laboratories, especially at smaller institutions. In an effort to…

  8. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    Energy Technology Data Exchange (ETDEWEB)

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P M.; Kleimeyer, J; Rowland, Brad; Gardner, Patrick J.

    2003-04-21

    Quantitative high resolution (0.1 cm -1) infrared spectra have been acquired for a number of pressure broadened (101.3 KPa N2), vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, nitrogen mustard (HN3), sulfur mustard (HD) and Lewisite (L).

  9. Thin alumina and silica films by chemical vapor deposition (CVD)

    NARCIS (Netherlands)

    Hofman, R.; Morssinkhof, R.W.J.; Fransen, T.; Westheim, J.G.F.; Gellings, P.J.

    1993-01-01

    Alumina and silica coatings have been deposited by MOCVD (Metal Organic Chemical Vapor Deposition) on alloys to protect them against high temperature corrosion. Aluminium Tri-lsopropoxide (ATI) and DiAcetoxyDitertiaryButoxySilane (DAOBS) have been used as metal organic precursors to prepare these ce

  10. Chemical reactions at aqueous interfaces

    Science.gov (United States)

    Vecitis, Chad David

    2009-12-01

    Interfaces or phase boundaries are a unique chemical environment relative to individual gas, liquid, or solid phases. Interfacial reaction mechanisms and kinetics are often at variance with homogeneous chemistry due to mass transfer, molecular orientation, and catalytic effects. Aqueous interfaces are a common subject of environmental science and engineering research, and three environmentally relevant aqueous interfaces are investigated in this thesis: 1) fluorochemical sonochemistry (bubble-water), 2) aqueous aerosol ozonation (gas-water droplet), and 3) electrolytic hydrogen production and simultaneous organic oxidation (water-metal/semiconductor). Direct interfacial analysis under environmentally relevant conditions is difficult, since most surface-specific techniques require relatively `extreme' conditions. Thus, the experimental investigations here focus on the development of chemical reactors and analytical techniques for the completion of time/concentration-dependent measurements of reactants and their products. Kinetic modeling, estimations, and/or correlations were used to extract information on interfacially relevant processes. We found that interfacial chemistry was determined to be the rate-limiting step to a subsequent series of relatively fast homogeneous reactions, for example: 1) Pyrolytic cleavage of the ionic headgroup of perfluorooctanesulfonate (PFOS) and perfluorooctanoate (PFOA) adsorbed to cavitating bubble-water interfaces during sonolysis was the rate-determining step in transformation to their inorganic constituents carbon monoxide, carbon dioxide, and fluoride; 2) ozone oxidation of aqueous iodide to hypoiodous acid at the aerosol-gas interface is the rate-determining step in the oxidation of bromide and chloride to dihalogens; 3) Electrolytic oxidation of anodic titanol surface groups is rate-limiting for the overall oxidation of organics by the dichloride radical. We also found chemistry unique to the interface, for example: 1

  11. PARTICLE COATING BY CHEMICAL VAPOR DEPOSITION IN A FLUIDI7ED BED REACTOR

    Institute of Scientific and Technical Information of China (English)

    Gregor; Czok; Joachim; Werther

    2005-01-01

    Aluminum coatings were created onto glass beads by chemical vapor deposition in a fluidized bed reactor at different temperatures. Nitrogen was enriched with Triisobutylaluminum (TIBA) vapor and the latter was thermally decomposed inside the fluidized bed to deposit the elemental aluminum. To ensure homogeneous coating on the bed material, the fluidizing conditions necessary to avoid agglomeration were investigated for a broad range of temperatures.The deposition reaction was modeled on the basis of a discrete particle simulation to gain insight into homogeneity and thickness of the coating throughout the bed material. In particular, the take-up of aluminum was traced for selected particles that exhibited a large mass of deposited aluminum.

  12. Deoiled asphalt as carbon source for preparation of various carbon materials by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xuguang; Yang, Yongzhen; Lin, Xian; Xu, Bingshe; Zhang, Yan [Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan University of Technology, Ministry of Education, Taiyuan 030024 (China)

    2006-10-15

    Various carbon materials, including vapor grown carbon fibers (VGCFs) and carbon trees, were synthesized by chemical vapor deposition in argon atmosphere, using deoiled asphalt as carbon source and ferrocene as catalyst. Pure carbon microbeads (CMBs) were also obtained by this method in the absence of ferrocene. The influence of different growth parameters, such as ferrocene content, reaction temperature, retention time and argon flow rate, was investigated, with respect to morphology and product yield. The products were characterized by field emission scanning electron microscopy (FE-SEM), high resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD) and Raman spectroscopy. (author)

  13. Chemical Vapor Deposition of Turbine Thermal Barrier Coatings

    Science.gov (United States)

    Haven, Victor E.

    1999-01-01

    Ceramic thermal barrier coatings extend the operating temperature range of actively cooled gas turbine components, therefore increasing thermal efficiency. Performance and lifetime of existing ceram ic coatings are limited by spallation during heating and cooling cycles. Spallation of the ceramic is a function of its microstructure, which is determined by the deposition method. This research is investigating metalorganic chemical vapor deposition (MOCVD) of yttria stabilized zirconia to improve performance and reduce costs relative to electron beam physical vapor deposition. Coatings are deposited in an induction-heated, low-pressure reactor at 10 microns per hour. The coating's composition, structure, and response to the turbine environment will be characterized.

  14. Copper-vapor-catalyzed chemical vapor deposition of graphene on dielectric substrates

    Science.gov (United States)

    Yang, Chao; Wu, Tianru; Wang, Haomin; Zhang, Xuefu; Shi, Zhiyuan; Xie, Xiaoming

    2017-07-01

    Direct synthesis of high-quality graphene on dielectric substrates is important for its application in electronics. In this work, we report the process of copper-vapor-catalyzed chemical vapor deposition of high-quality and large graphene domains on various dielectric substrates. The copper vapor plays a vital role on the growth of transfer-free graphene. Both single-crystal domains that are much larger than previous reports and high-coverage graphene films can be obtained by adjusting the growth duration. The quality of the obtained graphene was verified to be comparable with that of graphene grown on Cu foil. The progress reported in this work will aid the development of the application of transfer-free graphene in the future.

  15. Multifaceted and route-controlled "click" reactions based on vapor-deposited coatings.

    Science.gov (United States)

    Sun, Ting-Pi; Tai, Ching-Heng; Wu, Jyun-Ting; Wu, Chih-Yu; Liang, Wei-Chieh; Chen, Hsien-Yeh

    2016-02-01

    "Click" reactions provide precise and reliable chemical transformations for the preparation of functional architectures for biomaterials and biointerfaces. The emergence of a multiple-click reaction strategy has paved the way for a multifunctional microenvironment with orthogonality and precise multitasking that mimics nature. We demonstrate a multifaceted and route-controlled click interface using vapor-deposited functionalized poly-para-xylylenes. Distinctly clickable moieties of ethynyl and maleimide were introduced into poly-para-xylylenes in one step via a chemical vapor deposition (CVD) copolymerization process. The advanced interface coating allows for a double-click route with concurrent copper(i)-catalyzed Huisgen 1,3-dipolar cycloaddition (CuAAC) and the thiol-maleimide click reaction. Additionally, double-click reactions can also be performed in a cascade manner by controlling the initiation route to enable the CuAAC and/or thiol-yne reaction using a mono-functional alkyne-functionalized poly-para-xylylene. The use of multifaceted coatings to create straightforward and orthogonal interface properties with respect to protein adsorption and cell attachment is demonstrated and characterized.

  16. Reaction Decoder Tool (RDT): extracting features from chemical reactions

    Science.gov (United States)

    Rahman, Syed Asad; Torrance, Gilliean; Baldacci, Lorenzo; Martínez Cuesta, Sergio; Fenninger, Franz; Gopal, Nimish; Choudhary, Saket; May, John W.; Holliday, Gemma L.; Steinbeck, Christoph; Thornton, Janet M.

    2016-01-01

    Summary: Extracting chemical features like Atom–Atom Mapping (AAM), Bond Changes (BCs) and Reaction Centres from biochemical reactions helps us understand the chemical composition of enzymatic reactions. Reaction Decoder is a robust command line tool, which performs this task with high accuracy. It supports standard chemical input/output exchange formats i.e. RXN/SMILES, computes AAM, highlights BCs and creates images of the mapped reaction. This aids in the analysis of metabolic pathways and the ability to perform comparative studies of chemical reactions based on these features. Availability and implementation: This software is implemented in Java, supported on Windows, Linux and Mac OSX, and freely available at https://github.com/asad/ReactionDecoder Contact: asad@ebi.ac.uk or s9asad@gmail.com PMID:27153692

  17. Reaction Decoder Tool (RDT): extracting features from chemical reactions.

    Science.gov (United States)

    Rahman, Syed Asad; Torrance, Gilliean; Baldacci, Lorenzo; Martínez Cuesta, Sergio; Fenninger, Franz; Gopal, Nimish; Choudhary, Saket; May, John W; Holliday, Gemma L; Steinbeck, Christoph; Thornton, Janet M

    2016-07-01

    Extracting chemical features like Atom-Atom Mapping (AAM), Bond Changes (BCs) and Reaction Centres from biochemical reactions helps us understand the chemical composition of enzymatic reactions. Reaction Decoder is a robust command line tool, which performs this task with high accuracy. It supports standard chemical input/output exchange formats i.e. RXN/SMILES, computes AAM, highlights BCs and creates images of the mapped reaction. This aids in the analysis of metabolic pathways and the ability to perform comparative studies of chemical reactions based on these features. This software is implemented in Java, supported on Windows, Linux and Mac OSX, and freely available at https://github.com/asad/ReactionDecoder : asad@ebi.ac.uk or s9asad@gmail.com. © The Author 2016. Published by Oxford University Press.

  18. Chemical vapor deposition coating of fibers using microwave application

    Science.gov (United States)

    Barmatz, Martin B. (Inventor); Hoover, Gordon (Inventor); Jackson, Henry W. (Inventor)

    2000-01-01

    Chemical vapor deposition coating is carried out in a cylindrical cavity. The fibers are heated by a microwave source that is uses a TM0N0 mode, where O is an integer, and produces a field that depends substantially only on radius. The fibers are observed to determine their heating, and their position can be adjusted. Once the fibers are uniformly heated, a CVD reagent is added to process the fibers.

  19. Thin alumina and silica films by chemical vapor deposition (CVD)

    OpenAIRE

    Hofman, R.; Morssinkhof, R.W.J.; Fransen, T.; Westheim, J.G.F.; Gellings, P.J.

    1993-01-01

    Alumina and silica coatings have been deposited by MOCVD (Metal Organic Chemical Vapor Deposition) on alloys to protect them against high temperature corrosion. Aluminium Tri-lsopropoxide (ATI) and DiAcetoxyDitertiaryButoxySilane (DAOBS) have been used as metal organic precursors to prepare these ceramic coatings. The influence of several process steps on the deposition rate and surface morphology is discussed. The deposition of SiO2 at atmospheric pressure is kinetically limited below 833 K ...

  20. Oxidation Kinetics of Chemically Vapor-Deposited Silicon Carbide in Wet Oxygen

    Science.gov (United States)

    Opila, Elizabeth J.

    1994-01-01

    The oxidation kinetics of chemically vapor-deposited SiC in dry oxygen and wet oxygen (P(sub H2O) = 0.1 atm) at temperatures between 1200 C and 1400 C were monitored using thermogravimetric analysis. It was found that in a clean environment, 10% water vapor enhanced the oxidation kinetics of SiC only very slightly compared to rates found in dry oxygen. Oxidation kinetics were examined in terms of the Deal and Grove model for oxidation of silicon. It was found that in an environment containing even small amounts of impurities, such as high-purity Al2O3 reaction tubes containing 200 ppm Na, water vapor enhanced the transport of these impurities to the oxidation sample. Oxidation rates increased under these conditions presumably because of the formation of less protective sodium alumino-silicate scales.

  1. Research on chemical vapor deposition processes for advanced ceramic coatings

    Science.gov (United States)

    Rosner, Daniel E.

    1993-01-01

    Our interdisciplinary background and fundamentally-oriented studies of the laws governing multi-component chemical vapor deposition (VD), particle deposition (PD), and their interactions, put the Yale University HTCRE Laboratory in a unique position to significantly advance the 'state-of-the-art' of chemical vapor deposition (CVD) R&D. With NASA-Lewis RC financial support, we initiated a program in March of 1988 that has led to the advances described in this report (Section 2) in predicting chemical vapor transport in high temperature systems relevant to the fabrication of refractory ceramic coatings for turbine engine components. This Final Report covers our principal results and activities for the total NASA grant of $190,000. over the 4.67 year period: 1 March 1988-1 November 1992. Since our methods and the technical details are contained in the publications listed (9 Abstracts are given as Appendices) our emphasis here is on broad conclusions/implications and administrative data, including personnel, talks, interactions with industry, and some known applications of our work.

  2. 2005 Chemical Reactions at Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Cynthia M. Friend

    2006-03-14

    The Gordon Research Conference (GRC) on 2005 Chemical Reactions at Surfaces was held at Ventura Beach Marriott, Ventura California from February 13, 2005 through February 18, 2005. The Conference was well-attended with 124 participants (attendees list attached). The attendees represented the spectrum of endeavor in this field coming from academia, industry, and government laboratories, both U.S. and foreign scientists, senior researchers, young investigators, and students. In designing the formal speakers program, emphasis was placed on current unpublished research and discussion of the future target areas in this field. There was a conscious effort to stimulate lively discussion about the key issues in the field today. Time for formal presentations was limited in the interest of group discussions. In order that more scientists could communicate their most recent results, poster presentation time was scheduled. Attached is a copy of the formal schedule and speaker program and the poster program. In addition to these formal interactions, 'free time' was scheduled to allow informal discussions. Such discussions are fostering new collaborations and joint efforts in the field.

  3. Dynamic Reaction Figures: An Integrative Vehicle for Understanding Chemical Reactions

    Science.gov (United States)

    Schultz, Emeric

    2008-01-01

    A highly flexible learning tool, referred to as a dynamic reaction figure, is described. Application of these figures can (i) yield the correct chemical equation by simply following a set of menu driven directions; (ii) present the underlying "mechanism" in chemical reactions; and (iii) help to solve quantitative problems in a number of different…

  4. Low-temperature operation of copper-vapor lasers by using vapor-complex reaction of metallic copper and metal halide

    OpenAIRE

    Saito, Hiroshi; Taniguchi, Hiroshi

    1985-01-01

    The first successful use of vapor-complex reactions for a laser is reported. Vapor-complex reactions between metallic copper and metal halides are found effective in reducing the operating temperature in copper-vapor lasers. By using a vapor-complex reaction of Cu+AlBr3, a laser oscillation starts at a reservoir temperature of about 25°C. The results obtained by the mass spectroscopic analysis support the presumption that the copper vapor is generated through a vapor-complex reaction process.

  5. Chemical vapor deposition (CVD) of uranium for alpha spectrometry; Deposicion quimica de vapor (CVD) de uranio para espectrometria alfa

    Energy Technology Data Exchange (ETDEWEB)

    Ramirez V, M. L.; Rios M, C.; Ramirez O, J.; Davila R, J. I.; Mireles G, F., E-mail: luisalawliet@gmail.com [Universidad Autonoma de Zacatecas, Unidad Academica de Estudios Nucleares, Cipres No. 10, Fracc. La Penuela, 98068 Zacatecas (Mexico)

    2015-09-15

    The uranium determination through radiometric techniques as alpha spectrometry requires for its proper analysis, preparation methods of the source to analyze and procedures for the deposit of this on a surface or substrate. Given the characteristics of alpha particles (small penetration distance and great loss of energy during their journey or its interaction with the matter), is important to ensure that the prepared sources are thin, to avoid problems of self-absorption. The routine methods used for this are the cathodic electro deposition and the direct evaporation, among others. In this paper the use of technique of chemical vapor deposition (CVD) for the preparation of uranium sources is investigated; because by this, is possible to obtain thin films (much thinner than those resulting from electro deposition or evaporation) on a substrate and comprises reacting a precursor with a gas, which in turn serves as a carrier of the reaction products to achieve deposition. Preliminary results of the chemical vapor deposition of uranium are presented, synthesizing and using as precursor molecule the uranyl acetylacetonate, using oxygen as carrier gas for the deposition reaction on a glass substrate. The uranium films obtained were found suitable for alpha spectrometry. The variables taken into account were the precursor sublimation temperatures and deposition temperature, the reaction time and the type and flow of carrier gas. Of the investigated conditions, two depositions with encouraging results that can serve as reference for further work to improve the technique presented here were selected. Alpha spectra obtained for these depositions and the characterization of the representative samples by scanning electron microscopy and X-ray diffraction are also presented. (Author)

  6. Low Temperature Growth of Vertically Aligned Carbon Nanotubes via Floating Catalyst Chemical Vapor Deposition Method

    Institute of Scientific and Technical Information of China (English)

    M.R. Atiyan; D.R. Awang Biak; F. Ahmadun; I.S. Ahamad; F. Mohd Yasin; H. Mohamed Yusoff

    2011-01-01

    Synthesis of carbon nanotubes (CNTs) below 600℃ using supporting catalyst chemical vapor deposition method was reported by many research groups. However, the floating catalyst chemical vapor deposition received less attention due to imperfect nanotubes produced. In this work, the effects of varying the preheating temperature on the synthesis of CNT were investigated. The reaction temperature was set at 570℃. The preheating set temperature was varied from 150 to 400℃ at 50℃ interval. Three O-ring shape heating mantels were used as heating source for the preheater. In situ monitoring device was used to observe the temperature profile in the reactor. Benzene and ferrocene were used as the carbon source and catalyst precursor, respectively. Vertically aligned CNTs were synthesized when the preheating temperature was set at 400℃. When the preheating temperature was increased up to 400℃, both the length and the alignment of CNTs produced were improved.

  7. Growth mechanisms of zinc oxide and zinc sulfide films by mist chemical vapor deposition

    Science.gov (United States)

    Uno, Kazuyuki; Yamasaki, Yuichiro; Tanaka, Ichiro

    2017-01-01

    The growth mechanisms of zinc oxide and zinc sulfide films by mist chemical vapor deposition (mist-CVD) were experimentally investigated from the viewpoint of mist behaviors and chemical reactions. The proper growth model, either vaporization or the Leidenfrost model, was studied by supplying two kinds of mists with different kinds of sources, such as H2 16O and H2 18O for ZnO growth and ZnCl2 and thiourea for ZnS growth. Moreover, the origin of the oxygen atoms of ZnO was investigated using a quantitative analysis. The role of chloro complex of zinc in the growth of ZnS from aqueous solutions was also examined by systematic studies.

  8. Femtosecond laser control of chemical reactions

    CSIR Research Space (South Africa)

    Du Plessis, A

    2010-08-31

    Full Text Available Femtosecond laser control of chemical reactions is made possible through the use of pulse-shaping techniques coupled to a learning algorithm feedback loop – teaching the laser pulse to control the chemical reaction. This can result in controllable...

  9. Chemical reactions in low-g

    Science.gov (United States)

    Grodzka, P. G.; Facemire, B. R.

    1978-01-01

    The Apollo-Soyuz flight experiment, 'Chemical Foams' demonstrated that foams and air/liquid dispersions are much more stable in low-gravity than on the ground. It thus should be possible to conduct unique chemical reactions in space foams. The low-g results and subsequent ground work on the formaldehyde clock reaction indicate that the reaction is strongly influenced by (1) dissociated and undissociated solution species being adsorbed at solid/liquid and gas/liquid surfaces and (2) chemical reaction rates apparently being affected by long-range forces determined by the liquid mass and the extent and nature of all surface interfaces.

  10. Modelling Chemical Reasoning to Predict Reactions

    CERN Document Server

    Segler, Marwin H S

    2016-01-01

    The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180,000 randomly selected binary reactions. We show that our data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-) discovering novel transformations (even including transition-metal catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph, and because each single reaction prediction is typically ac...

  11. Modelling Chemical Reasoning to Predict Reactions

    OpenAIRE

    Segler, Marwin H. S.; Waller, Mark P.

    2016-01-01

    The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outpe...

  12. A Unified Theory of Chemical Reactions

    CERN Document Server

    Aubry, S

    2014-01-01

    We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent. Our theory reveals the existence of an intermediate situation between ionic and covalent which may be almost barrierless and isoenegetic and which should be of high interest for understanding biochemistry.

  13. Handbook of chemical vapor deposition principles, technology and applications

    CERN Document Server

    Pierson, Hugh O

    1999-01-01

    Turn to this new second edition for an understanding of the latest advances in the chemical vapor deposition (CVD) process. CVD technology has recently grown at a rapid rate, and the number and scope of its applications and their impact on the market have increased considerably. The market is now estimated to be at least double that of a mere seven years ago when the first edition of this book was published. The second edition is an update with a considerably expanded and revised scope. Plasma CVD and metallo-organic CVD are two major factors in this rapid growth. Readers will find the latest

  14. Fabrication of fiber-reinforced composites by chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Besmann, T.M.; McLaughlin, J.C. [Oak Ridge National Lab., TN (United States). Metals and Ceramics Div.; Probst, K.J.; Anderson, T.J. [Univ. of Florida, Gainesville, FL (United States). Dept. of Chemical Engineering; Starr, T.L. [Georgia Inst. of Tech., Atlanta, GA (United States). Dept. of Materials Science and Engineering

    1997-12-01

    Silicon carbide-based heat exchanger tubes are of interest to energy production and conversion systems due to their excellent high temperature properties. Fiber-reinforced SiC is of particular importance for these applications since it is substantially tougher than monolithic SiC, and therefore more damage and thermal shock tolerant. This paper reviews a program to develop a scaled-up system for the chemical vapor infiltration of tubular shapes of fiber-reinforced SiC. The efforts include producing a unique furnace design, extensive process and system modeling, and experimental efforts to demonstrate tube fabrication.

  15. Fabrication of fiber-reinforced composites by chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Matlin, W.M. [Univ. of Tennessee, Knoxville, TN (United States); Stinton, D.P.; Besmann, T.M. [Oak Ridge National Lab., TN (United States)

    1995-08-01

    A two-step forced chemical vapor infiltration process was developed that reduced infiltration times for 4.45 cm dia. by 1.27 cm thick Nicalon{sup +} fiber preforms by two thirds while maintaining final densities near 90 %. In the first stage of the process, micro-voids within fiber bundles in the cloth were uniformly infiltrated throughout the preform. In the second stage, the deposition rate was increased to more rapidly fill the macro-voids between bundles within the cloth and between layers of cloth. By varying the thermal gradient across the preform uniform infiltration rates were maintained and high final densities achieved.

  16. Chemical Vapor Deposited Zinc Sulfide. SPIE Press Monograph

    Energy Technology Data Exchange (ETDEWEB)

    McCloy, John S.; Tustison, Randal W.

    2013-04-22

    Zinc sulfide has shown unequaled utility for infrared windows that require a combination of long-wavelength infrared transparency, mechanical durability, and elevated-temperature performance. This book reviews the physical properties of chemical vapor deposited ZnS and their relationship to the CVD process that produced them. An in-depth look at the material microstructure is included, along with a discussion of the material's optical properties. Finally, because the CVD process itself is central to the development of this material, a brief history is presented.

  17. Chemical potential and reaction electronic flux in symmetry controlled reactions.

    Science.gov (United States)

    Vogt-Geisse, Stefan; Toro-Labbé, Alejandro

    2016-07-15

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

  18. Controlling chemical reactions of a single particle

    CERN Document Server

    Ratschbacher, Lothar; Sias, Carlo; Köhl, Michael

    2012-01-01

    The control of chemical reactions is a recurring theme in physics and chemistry. Traditionally, chemical reactions have been investigated by tuning thermodynamic parameters, such as temperature or pressure. More recently, physical methods such as laser or magnetic field control have emerged to provide completely new experimental possibilities, in particular in the realm of cold collisions. The control of reaction pathways is also a critical component to implement molecular quantum information processing. For these undertakings, single particles provide a clean and well-controlled experimental system. Here, we report on the experimental tuning of the exchange reaction rates of a single trapped ion with ultracold neutral atoms by exerting control over both their quantum states. We observe the influence of the hyperfine interaction on chemical reaction rates and branching ratios, and monitor the kinematics of the reaction products. These investigations advance chemistry with single trapped particles towards achi...

  19. Chemical reactions in solvents and melts

    CERN Document Server

    Charlot, G

    1969-01-01

    Chemical Reactions in Solvents and Melts discusses the use of organic and inorganic compounds as well as of melts as solvents. This book examines the applications in organic and inorganic chemistry as well as in electrochemistry. Organized into two parts encompassing 15 chapters, this book begins with an overview of the general properties and the different types of reactions, including acid-base reactions, complex formation reactions, and oxidation-reduction reactions. This text then describes the properties of inert and active solvents. Other chapters consider the proton transfer reactions in

  20. Flows and chemical reactions in heterogeneous mixtures

    CERN Document Server

    Prud'homme, Roger

    2014-01-01

    This book - a sequel of previous publications 'Flows and Chemical Reactions' and 'Chemical Reactions in Flows and Homogeneous Mixtures' - is devoted to flows with chemical reactions in heterogeneous environments.  Heterogeneous media in this volume include interfaces and lines. They may be the site of radiation. Each type of flow is the subject of a chapter in this volume. We consider first, in Chapter 1, the question of the generation of environments biphasic individuals: dusty gas, mist, bubble flow.  Chapter 2 is devoted to the study at the mesoscopic scale: particle-fluid exchange of mom

  1. Chemical-reaction model for Mexican wave

    Science.gov (United States)

    Nagatani, Takashi

    2003-05-01

    We present a chemical-reaction model to describe the Mexican wave ( La Ola) in football stadia. The spectator's action is described in terms of chemical reactions. The model is governed by three reaction rates k 1, k 2, and k3. We study the nonlinear waves on one- and two-dimensional lattices. The Mexican wave is formulated as a clockwise forwardly propagating wave. Waves are growing or disappear, depending on the values of reaction rates. In the specific case of k1= k2= k3=1, the nonlinear-wave equation produces a propagating pulse like soliton.

  2. Deposition of thermal and hot-wire chemical vapor deposition copper thin films on patterned substrates.

    Science.gov (United States)

    Papadimitropoulos, G; Davazoglou, D

    2011-09-01

    In this work we study the hot-wire chemical vapor deposition (HWCVD) of copper films on blanket and patterned substrates at high filament temperatures. A vertical chemical vapor deposition reactor was used in which the chemical reactions were assisted by a tungsten filament heated at 650 degrees C. Hexafluoroacetylacetonate Cu(I) trimethylvinylsilane (CupraSelect) vapors were used, directly injected into the reactor with the aid of a liquid injection system using N2 as carrier gas. Copper thin films grown also by thermal and hot-wire CVD. The substrates used were oxidized silicon wafers on which trenches with dimensions of the order of 500 nm were formed and subsequently covered with LPCVD W. HWCVD copper thin films grown at filament temperature of 650 degrees C showed higher growth rates compared to the thermally ones. They also exhibited higher resistivities than thermal and HWCVD films grown at lower filament temperatures. Thermally grown Cu films have very uniform deposition leading to full coverage of the patterned substrates while the HWCVD films exhibited a tendency to vertical growth, thereby creating gaps and incomplete step coverage.

  3. Selected area chemical vapor deposition of thin films for conductometric microelectronic chemical sensors

    Science.gov (United States)

    Majoo, Sanjeev

    Recent advances in microelectronics and silicon processing have been exploited to fabricate miniaturized chemical sensors. Although the capability of chemical sensing technology has grown steadily, it has been outpaced by the increasing demands for more reliable, inexpensive, and selective sensors. The diversity of applications requires the deployment of different sensing materials that have rich interfacial chemistry. However, several promising sensor materials are often incompatible with silicon micromachining and their deposition requires complicated masking steps. The new approach described here is to first micromachine a generic, instrumented, conductometric, microelectronic sensor platform that is fully functional except for the front-end sensing element. This generic platform contains a thin dielectric membrane, an integrated boron-doped silicon heater, and conductance electrodes. The membrane has low thermal mass and excellent thermal isolation. A proprietary selected-area chemical vapor deposition (SACVD) process in a cold-wall reactor at low pressures was then used to achieve maskless, self-lithographic deposition of thin films. The temperature-programmable integrated microheater initiates localized thermal decomposition/reaction of suitable CVD precursors confined to a small heated area (500 mum in diameter), and this creates the active sensing element. Platinum and titania (TiOsb2) films were deposited from pyrolysis of organometallic precursors, tetrakistrifluorophosphine platinum Pt(PFsb3)sb4 and titanium tetraisopropoxide Ti(OCH(CHsb3)sb2rbrack sb4, respectively. Deposition of gold metal films from chlorotriethylphosphine gold (Csb2Hsb5)sb3PAuCl precursor was also attempted but without success. The conductance electrodes permit in situ monitoring of film growth. The as-deposited films were characterized in situ by conductance measurements and optical microscopy and ex situ by electron microscopy and spectroscopy methods. Devices equipped with

  4. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  5. Chemical kinetics and reaction dynamics

    CERN Document Server

    Houston, Paul L

    2006-01-01

    This text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. It features solutions to selected problems, with separate sections and appendices that cover more technical applications.Each chapter is self-contained and features an introduction that identifies its basic goals, their significance, and a general plan for their achievement. This text's important aims are to demonstrate that the basic kinetic principles are essential to the solution of modern chemical problems, and to show how the underlying qu

  6. CHEMICAL REACTION: DIAGNOSIS AND TOWARDS REMEDY OF ...

    African Journals Online (AJOL)

    Preferred Customer

    subscripts in a chemical reaction a new teaching-learning strategy is suggested: Tetrahedral. - in - Zone .... Approaches from Pedagogy and Psychology. According .... matching pedagogical strategies to the learning styles of students. It maps ...

  7. Chemical Reactions at Surfaces. Final Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    None

    2003-02-21

    The Gordon Research Conference (GRC) on Chemical Reactions at Surfaces was held at Holiday Inn, Ventura, California, 2/16-21/03. Emphasis was placed on current unpublished research and discussion of the future target areas in this field.

  8. Explorations into Chemical Reactions and Biochemical Pathways.

    Science.gov (United States)

    Gasteiger, Johann

    2016-12-01

    A brief overview of the work in the research group of the present author on extracting knowledge from chemical reaction data is presented. Methods have been developed to calculate physicochemical effects at the reaction site. It is shown that these physicochemical effects can quite favourably be used to derive equations for the calculation of data on gas phase reactions and on reactions in solution such as aqueous acidity of alcohols or carboxylic acids or the hydrolysis of amides. Furthermore, it is shown that these physicochemical effects are quite effective for assigning reactions into reaction classes that correspond to chemical knowledge. Biochemical reactions constitute a particularly interesting and challenging task for increasing our understanding of living species. The BioPath.Database is a rich source of information on biochemical reactions and has been used for a variety of applications of chemical, biological, or medicinal interests. Thus, it was shown that biochemical reactions can be assigned by the physicochemical effects into classes that correspond to the classification of enzymes by the EC numbers. Furthermore, 3D models of reaction intermediates can be used for searching for novel enzyme inhibitors. It was shown in a combined application of chemoinformatics and bioinformatics that essential pathways of diseases can be uncovered. Furthermore, a study showed that bacterial flavor-forming pathways can be discovered.

  9. Densification mechanism of chemical vapor infiltration technology for carbon/carbon composites

    Institute of Scientific and Technical Information of China (English)

    CHEN Jian-xun; XIONG Xiang; HUANG Qi-zhong; YI Mao-zhong; HUANG Bai-yun

    2007-01-01

    Carbon/carbon composites were fabricated using pressure-gradient chemical vapor infiltration(CVI) technology with propane (C3H6) as the carbon precursor gas and nitrogen (N2) as the carrier gas. The chemical process of deposition of pyrolytic carbon was deduced by analyzing the component of molecules in gas phase and observing the microstructure of deposition carbon. The results show that the process of deposition starts from the breakdown of C-C single bond of propene (C3H6), and forms two kinds of active groups in the heterogeneous gas phase reaction. Afterwards, these active groups form many stable bigger molecules and deposit on carbon fiber surface. At the same time, hydrogen atoms of the bigger molecules absorbed on carbon fiber surface are eliminated and the solid pyrolytic carbon matrix is formed in the heterogeneous reaction process.

  10. Kinetic studies of elementary chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Durant, J.L. Jr. [Sandia National Laboratories, Livermore, CA (United States)

    1993-12-01

    This program concerning kinetic studies of elementary chemical reactions is presently focussed on understanding reactions of NH{sub x} species. To reach this goal, the author is pursuing experimental studies of reaction rate coefficients and product branching fractions as well as using electronic structure calculations to calculate transition state properties and reaction rate calculations to relate these properties to predicted kinetic behavior. The synergy existing between the experimental and theoretical studies allow one to gain a deeper insight into more complex elementary reactions.

  11. Boron coating on boron nitride coated nuclear fuels by chemical vapor deposition

    Science.gov (United States)

    Durmazuçar, Hasan H.; Gündüz, Güngör

    2000-12-01

    Uranium dioxide-only and uranium dioxide-gadolinium oxide (5% and 10%) ceramic nuclear fuel pellets which were already coated with boron nitride were coated with thin boron layer by chemical vapor deposition to increase the burn-up efficiency of the fuel during reactor operation. Coating was accomplished from the reaction of boron trichloride with hydrogen at 1250 K in a tube furnace, and then sintering at 1400 and 1525 K. The deposited boron was identified by infrared spectrum. The morphology of the coating was studied by using scanning electron microscope. The plate, grainy and string (fiber)-like boron structures were observed.

  12. An X-Ray Tomography Based Modeling Solution For Chemical Vapor Infiltration Of Ceramic Matrix Composites

    Science.gov (United States)

    Ros, William; Vignoles, Gérard L.; Germain, Christian

    2010-05-01

    A numerical tool for the simulation of Chemical Vapor Infiltration of carbon/carbon composites is introduced. The structure of the fibrous medium can be studied by high resolution X-Ray Computed Micro Tomography. Gas transport in various regimes is simulated by a random walk technique whilst the morphological evolution of the fluid/solid interface is handled by a Marching Cube technique. The program can be used to evaluate effective diffusivity and first order reaction rate. The numerical tool is validated by comparing computed effective properties of a straight slit pore with reactive walls to their analytical expression. Simulation of CVI processing of a real complex media is then presented.

  13. Entropy Generation in a Chemical Reaction

    Science.gov (United States)

    Miranda, E. N.

    2010-01-01

    Entropy generation in a chemical reaction is analysed without using the general formalism of non-equilibrium thermodynamics at a level adequate for advanced undergraduates. In a first approach to the problem, the phenomenological kinetic equation of an elementary first-order reaction is used to show that entropy production is always positive. A…

  14. Dynamics of chemical vapor sensing with MoS2 using 1T/2H phase contacts/channel

    Science.gov (United States)

    Friedman, Adam L.; Perkins, F. Keith; Hanbicki, Aubrey T.; Culbertson, James C.; Campbell, Paul M.

    2016-06-01

    Ultra-thin transition metal dichalcogenides (TMDs) films show remarkable potential for use in chemical vapor sensing devices. Electronic devices fabricated from TMD films are inexpensive, inherently flexible, low-power, amenable to industrial-scale processing because of emergent growth techniques, and have shown high sensitivity and selectivity to electron donor analyte molecules important for explosives and nerve gas detection. However, for devices reported to date, the conductance response to chemical vapors is dominated by Schottky contacts, to the detriment of the sensitivity, selectivity, recovery, and obscuring their intrinsic behavior. Here, we use contact engineering to transition the contacts in a MoS2 FET-based chemical vapor sensor to the 1T conducting phase, while leaving the channel in the 2H semiconducting state, and thus providing Ohmic contacts to the film. We demonstrate that the resultant sensors have much improved electrical characteristics, are more selective, and recover fully after chemical vapor exposure--all major enhancements to previously MoS2 sensor devices. We identify labile nitrogen-containing electron donors as the primary species that generate a response in MoS2, and we study the dynamics of the sensing reactions, identifying two possible qualitative models for the chemical sensing reaction.

  15. Growth inhibition to enhance conformal coverage in thin film chemical vapor deposition.

    Science.gov (United States)

    Kumar, Navneet; Yanguas-Gil, Angel; Daly, Scott R; Girolami, Gregory S; Abelson, John R

    2008-12-31

    We introduce the use of a growth inhibitor to enhance thin film conformality in low temperature chemical vapor deposition. Films of TiB(2) grown from the single source precursor Ti(BH(4))(3)(dme) are much more highly conformal when grown in the presence of one of the film growth byproducts, 1,2-dimethoxyethane (dme). This effect can be explained in terms of two alternative inhibitory mechanisms: one involving blocking of surface reactive sites, which is equivalent to reducing the rate of the forward reaction leading to film growth, the other analogous to Le Chatelier's principle, in which the addition of a reaction product increases the rate of the back reaction. The reduction in growth rate corresponds to a reduction in the sticking probability of the precursor, which enhances conformality by enabling the precursor to diffuse deeper into a recessed feature before it reacts.

  16. Chemical vapor deposition coatings for oxidation protection of titanium alloys

    Science.gov (United States)

    Cunnington, G. R.; Robinson, J. C.; Clark, R. K.

    1991-01-01

    Results of an experimental investigation of the oxidation protection afforded to Ti-14Al-21Nb and Ti-14Al-23Nb-2V titanium aluminides and Ti-17Mo-3Al-3Nb titanium alloy by aluminum-boron-silicon and boron-silicon coatings are presented. These coatings are applied by a combination of physical vapor deposition (PVD) and chemical vapor deposition (CVD) processes. The former is for the application of aluminum, and the latter is for codeposition of boron and silicon. Coating thickness is in the range of 2 to 7 microns, and coating weights are 0.6 to 2.0 mg/sq cm. Oxidation testing was performed in air at temperatures to 1255 K in both static and hypersonic flow environments. The degree of oxidation protection provided by the coatings is determined from weight change measurements made during the testing and post test compositional analyses. Temperature-dependent total normal emittance data are also presented for four coating/substrate combinations. Both types of coatings provided excellent oxidation protection for the exposure conditions of this investigation. Total normal emittances were greater than 0.80 in all cases.

  17. Initiated chemical vapor deposition of antimicrobial polymer coatings.

    Science.gov (United States)

    Martin, T P; Kooi, S E; Chang, S H; Sedransk, K L; Gleason, K K

    2007-02-01

    The vapor phase deposition of polymeric antimicrobial coatings is reported. Initiated chemical vapor deposition (iCVD), a solventless low-temperature process, is used to form thin films of polymers on fragile substrates. For this work, finished nylon fabric is coated by iCVD with no affect on the color or feel of the fabric. Infrared characterization confirms the polymer structure. Coatings of poly(dimethylaminomethyl styrene) of up to 540 microg/cm2 were deposited on the fabric. The antimicrobial properties were tested using standard method ASTM E2149-01. A coating of 40 microg/cm2 of fabric was found to be very effective against gram-negative Escherichia coli, with over a 99.99%, or 4 log, kill in just 2 min continuing to over a 99.9999%, or 6 log, reduction in viable bacteria in 60 min. A coating of 120 microg/cm2 was most effective against the gram-positive Bacillus subtilis. Further tests confirmed that the iCVD polymer did not leach off the fabric.

  18. Unraveling the complex chemistry using dimethylsilane as a precursor gas in hot wire chemical vapor deposition.

    Science.gov (United States)

    Toukabri, Rim; Shi, Yujun

    2014-05-07

    The gas-phase reaction chemistry when using dimethylsilane (DMS) as a source gas in a hot-wire chemical vapor deposition (CVD) process has been studied in this work. The complex chemistry is unraveled by using a soft 10.5 eV single photon ionization technique coupled with time-of-flight mass spectrometry in combination with the isotope labelling and chemical trapping methods. It has been demonstrated that both free-radical reactions and those involving silylene/silene intermediates are important. The reaction chemistry is characterized by the formation of 1,1,2,2-tetramethyldisilane (TMDS) from dimethylsilylene insertion into the Si-H bond of DMS, trimethylsilane (TriMS) from free-radical recombination, and 1,3-dimethyl-1,3-disilacyclobutane (DMDSCB) from the self dimerization of either dimethylsilylene or 1-methylsilene. At low filament temperatures and short reaction time, silylene chemistry dominates. The free-radical reactions become more important with increasing temperature and time. The same three products have been detected when using tantalum and tungsten filaments, indicating that changing the filament material from Ta to W does not affect much the gas-phase reaction chemistry when using DMS as a source gas in a hot-wire CVD reactor.

  19. Chemical Reactions in Turbulent Mixing Flows

    Science.gov (United States)

    1989-10-15

    example, Levenspiel (1962). Eq. 27 would be necessary. A first guess is that it might scale with 6/z as it does for subsonic flow. i.e. -(r, s; M., -0 ) -(r...France), 45-63. KELLER. J. 0. and DAILY. J. W. (1985] "The Effect of Highly Exothermic Chemical Reaction on a Two-Dimensional Mixing Layer", LEVENSPIEL ...0. [19621 Chemical Reaction Engineering. An Introduc- ALAA J. 23(12), 1937-1945. tion to the Design of Chemical Reactors . (John Wiley). KERSTEIN. A

  20. Synthesis of Aligned Carbon Nanotubes by Thermal Chemical Vapor Deposition

    Institute of Scientific and Technical Information of China (English)

    LI Gang; ZHOU Ming; MA Weiwei; CAI Lan

    2009-01-01

    Single crystal silicon was found to be very beneficial to the growth of aligned carbon nanotubes by chemical vapor deposition with C2H2 as carbon source. A thin film of Ni served as catalyst was deposited on the Si substrate by the K575X Peltier Cooled High Resolution Sputter Coater before growth. The growth properties of carbon nanotubes were studied as a function of the Ni catalyst layer thickness. The diameter, growth rate and areal density of the carbon nanotubes were controlled by the initial thickness of the catalyst layer. Steric hindrance between nanotubes forces them to grow in well-aligned manner at an initial stage of growth. Transmission electron microscope analysis revealed that nanotubes grew by a tip growth mechanism.

  1. Synthesis of mullite coatings by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Mulpuri, R.P.; Auger, M.; Sarin, V.K. [Boston Univ., MA (United States)

    1996-08-01

    Formation of mullite on ceramic substrates via chemical vapor deposition was investigated. Mullite is a solid solution of Al{sub 2}O{sub 3} and SiO{sub 2} with a composition of 3Al{sub 2}O{sub 3}{circ}2SiO{sub 2}. Thermodynamic calculations performed on the AlCl{sub 3}-SiCl{sub 4}-CO{sub 2}-H{sub 2} system were used to construct equilibrium CVD phase diagrams. With the aid of these diagrams and consideration of kinetic rate limiting factors, initial process parameters were determined. Through process optimization, crystalline CVD mullite coatings have been successfully grown on SiC and Si{sub 3}N{sub 4} substrates. Results from the thermodynamic analysis, process optimization, and effect of various process parameters on deposition rate and coating morphology are discussed.

  2. Quantitative Infrared Spectra of Vapor Phase Chemical Agents

    Energy Technology Data Exchange (ETDEWEB)

    Sharpe, Steven W.; Johnson, Timothy J.; Chu, P. M.; Kleimeyer, J.; Rowland, Brad

    2003-08-01

    Quantitative, moderately high resolution (0.1 cm-1) infrared spectra have been acquired for a number of nitrogen broadened (1 atm N2) vapor phase chemicals including: Sarin (GB), Soman (GD), Tabun (GA), Cyclosarin (GF), VX, Nitrogen Mustard (HN3), Sulfur Mustard (HD), and Lewisite (L). The spectra are acquired using a heated, flow-through White Cell1 of 5.6 meter optical path length. Each reported spectrum represents a statistical fit to Beer’s law, which allows for a rigorous calculation of uncertainty in the absorption coefficients. As part of an ongoing collaboration with the National Institute of Standards and Technology (NIST), cross-laboratory validation is a critical aspect of this work. In order to identify possible errors in the Dugway flow-through system, quantitative spectra of isopropyl alcohol from both NIST and Pacific Northwest National Laboratory (PNNL) are compared to similar data taken at Dugway proving Grounds (DPG).

  3. Field emission properties of chemical vapor deposited individual graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zamri Yusop, Mohd [Department of Frontier Materials, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, 466-8555 Nagoya (Japan); Department of Materials, Faculty of Mechanical Engineering, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor (Malaysia); Kalita, Golap, E-mail: kalita.golap@nitech.ac.jp [Department of Frontier Materials, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, 466-8555 Nagoya (Japan); Center for Fostering Young and Innovative Researchers, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, 466-8555 Nagoya (Japan); Yaakob, Yazid; Takahashi, Chisato; Tanemura, Masaki [Department of Frontier Materials, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, 466-8555 Nagoya (Japan)

    2014-03-03

    Here, we report field emission (FE) properties of a chemical vapor deposited individual graphene investigated by in-situ transmission electron microscopy. Free-standing bilayer graphene is mounted on a cathode microprobe and FE processes are investigated varying the vacuum gap of cathode and anode. The threshold field for 10 nA current were found to be 515, 610, and 870 V/μm for vacuum gap of 400, 300, and 200 nm, respectively. It is observed that the structural stability of a high quality bilayer graphene is considerably stable during emission process. By contacting the nanoprobe with graphene and applying a bias voltage, structural deformation and buckling are observed with significant rise in temperature owing to Joule heating effect. The finding can be significant for practical application of graphene related materials in emitter based devices as well as understanding the contact resistance influence and heating effect.

  4. Chemical vapor deposition of amorphous ruthenium-phosphorus alloy films

    Energy Technology Data Exchange (ETDEWEB)

    Shin Jinhong [Texas Materials Institute, University of Texas at Austin, Austin, TX 78750 (United States); Waheed, Abdul [Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 (United States); Winkenwerder, Wyatt A. [Department of Chemical Engineering, University of Texas at Austin, Austin, TX 78712 (United States); Kim, Hyun-Woo [Department of Chemical Engineering, University of Texas at Austin, Austin, TX 78712 (United States); Agapiou, Kyriacos [Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 (United States); Jones, Richard A. [Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 (United States); Hwang, Gyeong S. [Department of Chemical Engineering, University of Texas at Austin, Austin, TX 78712 (United States); Ekerdt, John G. [Department of Chemical Engineering, University of Texas at Austin, Austin, TX 78712 (United States)]. E-mail: ekerdt@che.utexas.edu

    2007-05-07

    Chemical vapor deposition growth of amorphous ruthenium-phosphorus films on SiO{sub 2} containing {approx} 15% phosphorus is reported. cis-Ruthenium(II)dihydridotetrakis-(trimethylphosphine), cis-RuH{sub 2}(PMe{sub 3}){sub 4} (Me = CH{sub 3}) was used at growth temperatures ranging from 525 to 575 K. Both Ru and P are zero-valent. The films are metastable, becoming increasingly more polycrystalline upon annealing to 775 and 975 K. Surface studies illustrate that demethylation is quite efficient near 560 K. Precursor adsorption at 135 K or 210 K and heating reveal the precursor undergoes a complex decomposition process in which the hydride and trimethylphosphine ligands are lost at temperatures as low at 280 K. Phosphorus and its manner of incorporation appear responsible for the amorphous-like character. Molecular dynamics simulations are presented to suggest the local structure in the films and the causes for phosphorus stabilizing the amorphous phase.

  5. Mass transport measurements and modeling for chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-12-01

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

  6. Chemical vapor infiltration of TiB{sub 2} composites

    Energy Technology Data Exchange (ETDEWEB)

    Besmann, T.M. [Oak Ridge National Laboratory, TN (United States)

    1995-05-01

    This program is designed to develop a Hall-Heroult aluminum smelting cathode with substantially improved properties. The carbon cathodes in current use require significant anode-to-cathode spacing in order to prevent shorting, causing significant electrical inefficiencies. This is due to the non-wettability of carbon by aluminum which causes instability in the cathodic aluminum pad. It is suggested that a fiber reinforced-TiB{sub 2} matrix composite would have the requisite wettability, strength, strain-to-failure, cost, and lifetime to solve this problem. The approach selected to fabricate such a cathode material is chemical vapor infiltration (CVI). This program is designed to evaluate potential fiber reinforcements, fabricate test specimens, and test the materials in a static bath and lab-scale Hall cell.

  7. Chemical vapor deposition synthesis of tunable unsubstituted polythiophene.

    Science.gov (United States)

    Nejati, Siamak; Lau, Kenneth K S

    2011-12-20

    Despite having exceptional electroactive properties, applications of unsubstituted polythiophene (PTh) have been limited due to its insolubility. To overcome this challenge, we have employed oxidative chemical vapor deposition (oCVD) as a unique liquid-free technique to enable the oxidative polymerization of PTh using thiophene as the starting monomer and vanadium oxytrichloride as an effective vaporizable oxidant initiator. Vibrational and phototelectron spectroscopy indicated the formation of unsubstituted polythiophene. Cyclic voltammetry revealed its electrochromic behavior in solution. Significantly, polymer conjugation length and electrical conductivity can be tuned by controlling oCVD process variables. Polymerization is found to be adsorption-limited, so by providing sufficient monomer and limiting the amount of initiator at the growth surface, PTh is believed to be formed through α-α thiophene linkages.

  8. Rapid fabrication of ceramic composite tubes using chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L.; Chiang, D. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Engineering; Besmann, T.M.; Stinton, D.P.; McLaughlin, J.C.; Matlin, W.M. [Oak Ridge National Lab., TN (United States)

    1996-06-01

    Ceramic composite tubes can be fabricated with silicon carbide matrix and Nicalon fiber reinforcement using forced flow-thermal gradient chemical vapor infiltration (FCVI). The process model GTCVI is used to design the equipment configuration and to identify conditions for rapid, uniform densification. The initial injector and mandrel design produced radial and longitudinal temperature gradients too large for uniform densification. Improved designs have been evaluated with the model. The most favorable approach utilizes a free-standing preform and an insulated water-cooled gas injector. Selected process conditions are based on the temperature limit of the fiber, matrix stoichiometry and reagent utilization efficiency. Model runs for a tube 12 inches long, 4 inches OD and 1/4 inch wall thickness show uniform densification in approximately 15 hours.

  9. Strain relaxation in graphene grown by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Troppenz, Gerald V., E-mail: gerald.troppenz@helmholtz-berlin.de; Gluba, Marc A.; Kraft, Marco; Rappich, Jörg; Nickel, Norbert H. [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Institut für Silizium Photovoltaik, Kekuléstr. 5, D-12489 Berlin (Germany)

    2013-12-07

    The growth of single layer graphene by chemical vapor deposition on polycrystalline Cu substrates induces large internal biaxial compressive strain due to thermal expansion mismatch. Raman backscattering spectroscopy and atomic force microscopy were used to study the strain relaxation during and after the transfer process from Cu foil to SiO{sub 2}. Interestingly, the growth of graphene results in a pronounced ripple structure on the Cu substrate that is indicative of strain relaxation of about 0.76% during the cooling from the growth temperature. Removing graphene from the Cu substrates and transferring it to SiO{sub 2} results in a shift of the 2D phonon line by 27 cm{sup −1} to lower frequencies. This translates into additional strain relaxation. The influence of the processing steps, used etching solution and solvents on strain, is investigated.

  10. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  11. A new look at the chemical reaction

    Directory of Open Access Journals (Sweden)

    Johannes A.A.W. Elemans

    2009-07-01

    Full Text Available At the heart of chemistry has always been the chemical reaction, and numerous analytical tools, such as NMR, UV-vis spectroscopy and mass spectrometry, are commonly used to elucidate reaction mechanisms. These conventional techniques have, however, an important limitation: they measure ensembles of millions of molecules at the same time and give only an average picture of a reaction mechanism, which might be incomplete and misleading because certain molecules might react whilst others are inactive. It is for this reason that during the past decade the interest is increasingly focusing on studying chemical reactions at the level of single molecules, and the stormy development of methods that allow such single molecule investigations, in particular Scanning Probe Microscopy, makes totally new insights in reaction mechanisms possible.

  12. Secondary vapor phase reactions of lignin-derived oligomers obtained by fast pyrolysis of pine wood

    NARCIS (Netherlands)

    Zhou, Shuai; Garcia-Perez, Manuel; Pecha, Brennan; McDonald, Armando G.; Kersten, Sascha R.A.; Westerhof, Roel J.M.

    2013-01-01

    In this paper, the effect of secondary reactions in vapor phase on the yield and composition of pyrolytic lignin (PL) oligomers was investigated. The Pine wood material was pyrolyzed at 500 °C in a fluidized bed reactor, and the vapors were transferred to a downstream tubular reactor operated at res

  13. Chemical reactions confined within carbon nanotubes.

    Science.gov (United States)

    Miners, Scott A; Rance, Graham A; Khlobystov, Andrei N

    2016-08-22

    In this critical review, we survey the wide range of chemical reactions that have been confined within carbon nanotubes, particularly emphasising how the pairwise interactions between the catalysts, reactants, transition states and products of a particular molecular transformation with the host nanotube can be used to control the yields and distributions of products of chemical reactions. We demonstrate that nanoscale confinement within carbon nanotubes enables the control of catalyst activity, morphology and stability, influences the local concentration of reactants and products thus affecting equilibria, rates and selectivity, pre-arranges the reactants for desired reactions and alters the relative stability of isomeric products. We critically evaluate the relative advantages and disadvantages of the confinement of chemical reactions inside carbon nanotubes from a chemical perspective and describe how further developments in the controlled synthesis of carbon nanotubes and the incorporation of multifunctionality are essential for the development of this ever-expanding field, ultimately leading to the effective control of the pathways of chemical reactions through the rational design of multi-functional carbon nanoreactors.

  14. Conversion Coatings for Aluminum Alloys by Chemical Vapor Deposition Mechanisms

    Science.gov (United States)

    Reye, John T.; McFadden, Lisa S.; Gatica, Jorge E.; Morales, Wilfredo

    2004-01-01

    With the rise of environmental awareness and the renewed importance of environmentally friendly processes, the United States Environmental Protection Agency has targeted surface pre-treatment processes based on chromates. Indeed, this process has been subject to regulations under the Clean Water Act as well as other environmental initiatives, and there is today a marked movement to phase the process out in the near future. Therefore, there is a clear need for new advances in coating technology that could provide practical options for replacing present industrial practices. Depending on the final application, such coatings might be required to be resistant to corrosion, act as chemically resistant coatings, or both. This research examined a chemical vapor deposition (CVD) mechanism to deposit uniform conversion coatings onto aluminum alloy substrates. Robust protocols based on solutions of aryl phosphate ester and multi-oxide conversion coating (submicron) films were successfully grown onto the aluminum alloy samples. These films were characterized by X-ray Photoelectron Spectroscopy (XPS). Preliminary results indicate the potential of this technology to replace aqueous-based chromate processes.

  15. Oxidative chemical vapor deposition of polyaniline thin films.

    Science.gov (United States)

    Smolin, Yuriy Y; Soroush, Masoud; Lau, Kenneth K S

    2017-01-01

    Polyaniline (PANI) is synthesized via oxidative chemical vapor deposition (oCVD) using aniline as monomer and antimony pentachloride as oxidant. Microscopy and spectroscopy indicate that oCVD processing conditions influence the PANI film chemistry, oxidation, and doping level. Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS) indicate that a substrate temperature of 90 °C is needed to minimize the formation of oligomers during polymerization. Lower substrate temperatures, such as 25 °C, lead to a film that mostly includes oligomers. Increasing the oxidant flowrate to nearly match the monomer flowrate favors the deposition of PANI in the emeraldine state, and varying the oxidant flowrate can directly influence the oxidation state of PANI. Changing the reactor pressure from 700 to 35 mTorr does not have a significant effect on the deposited film chemistry, indicating that the oCVD PANI process is not concentration dependent. This work shows that oCVD can be used for depositing PANI and for effectively controlling the chemical state of PANI.

  16. Nanostructure Engineered Chemical Sensors for Hazardous Gas and Vapor Detection

    Science.gov (United States)

    Li, Jing; Lu, Yijiang

    2005-01-01

    A nanosensor technology has been developed using nanostructures, such as single walled carbon nanotubes (SWNTs) and metal oxides nanowires or nanobelts, on a pair of interdigitated electrodes (IDE) processed with a silicon based microfabrication and micromachining technique. The IDE fingers were fabricated using thin film metallization techniques. Both in-situ growth of nanostructure materials and casting of the nanostructure dispersions were used to make chemical sensing devices. These sensors have been exposed to hazardous gases and vapors, such as acetone, benzene, chlorine, and ammonia in the concentration range of ppm to ppb at room temperature. The electronic molecular sensing in our sensor platform can be understood by electron modulation between the nanostructure engineered device and gas molecules. As a result of the electron modulation, the conductance of nanodevice will change. Due to the large surface area, low surface energy barrier and high thermal and mechanical stability, nanostructured chemical sensors potentially can offer higher sensitivity, lower power consumption and better robustness than the state-of-the-art systems, which make them more attractive for defense and space applications. Combined with MEMS technology, light weight and compact size sensors can be made in wafer scale with low cost.

  17. Graphene-Based Chemical Vapor Sensors for Electronic Nose Applications

    Science.gov (United States)

    Nallon, Eric C.

    An electronic nose (e-nose) is a biologically inspired device designed to mimic the operation of the olfactory system. The e-nose utilizes a chemical sensor array consisting of broadly responsive vapor sensors, whose combined response produces a unique pattern for a given compound or mixture. The sensor array is inspired by the biological function of the receptor neurons found in the human olfactory system, which are inherently cross-reactive and respond to many different compounds. The use of an e-nose is an attractive approach to predict unknown odors and is used in many fields for quantitative and qualitative analysis. If properly designed, an e-nose has the potential to adapt to new odors it was not originally designed for through laboratory training and algorithm updates. This would eliminate the lengthy and costly R&D costs associated with materiel and product development. Although e-nose technology has been around for over two decades, much research is still being undertaken in order to find new and more diverse types of sensors. Graphene is a single-layer, 2D material comprised of carbon atoms arranged in a hexagonal lattice, with extraordinary electrical, mechanical, thermal and optical properties due to its 2D, sp2-bonded structure. Graphene has much potential as a chemical sensing material due to its 2D structure, which provides a surface entirely exposed to its surrounding environment. In this configuration, every carbon atom in graphene is a surface atom, providing the greatest possible surface area per unit volume, so that electron transport is highly sensitive to adsorbed molecular species. Graphene has gained much attention since its discovery in 2004, but has not been realized in many commercial electronics. It has the potential to be a revolutionary material for use in chemical sensors due to its excellent conductivity, large surface area, low noise, and versatile surface for functionalization. In this work, graphene is incorporated into a

  18. Ultrafast deposition of silicon nitride and semiconductor silicon thin films by Hot Wire Chemical Vapor Deposition

    NARCIS (Netherlands)

    Schropp, R.E.I.; van der Werf, C.H.M.; Verlaan, V.; Rath, J.K.; Li, H. B. T.

    2009-01-01

    The technology of Hot Wire Chemical Vapor Deposition (HWCVD) or Catalytic Chemical Vapor Deposition (Cat-CVD) has made great progress during the last couple of years. This review discusses examples of significant progress. Specifically, silicon nitride deposition by HWCVD (HW-SiNx) is highlighted, a

  19. Decomposition of Ethanol and Dimethyl Ether during Chemical Vapor Deposition Synthesis of Single-Walled Carbon Nanotubes

    Science.gov (United States)

    Hou, Bo; Xiang, Rong; Inoue, Taiki; Einarsson, Erik; Chiashi, Shohei; Shiomi, Junichiro; Miyoshi, Akira; Maruyama, Shigeo

    2011-06-01

    In this study, we investigated carbon feedstock decomposition conditions on the synthesis of single-walled carbon nanotubes (SWNTs) by chemical vapor deposition. We simulated gas-phase thermal decomposition of ethanol and dimethyl ether (DME) at typical SWNT growth conditions using the chemical kinetic model, and confirmed the reaction trends and primary products using Fourier transform infrared (FT-IR) spectroscopy. Molar fractions were correlated against residence time in the reactor by adjusting the volumetric gas flow rate, and concentration profiles of reaction species were compared to the predicted decomposition mechanism. Signature peak intensities indicated concentrations of both ethanol and DME.

  20. Catalytic Chemical Vapor Deposition Synthesis of Carbon Aerogels of High-Surface Area and Porosity

    Directory of Open Access Journals (Sweden)

    Armando Peña

    2012-01-01

    Full Text Available In this work carbon aerogels were synthesized by catalytic chemical vapor deposition method (CCVD. Ferrocene were employed as a source both of catalytic material (Fe and of carbon. Gaseous hydrogen and argon were used as reductant and carrier gas, respectively. The products of reaction were collected over alumina. The morphology and textural properties of the soot produced in the reaction chamber were investigated using Scanning Electron Microscopy, High-Resolution Transmission Electron Microscopy, X-ray photoelectron spectroscopy, and N2 physisorption (BET and BHJ methods. After the evaluation of the porous structure of the synthesized products, 780 ± 20 m2/g of SBET and 0.55 ± 0.02 cm3/g of VBJH were found. The presence of iron carbide and the partial oxidation of carbon nanostructures were revealed by XPS.

  1. MEMS Lubrication by In-Situ Tribochemical Reactions From the Vapor Phase.

    Energy Technology Data Exchange (ETDEWEB)

    Dugger, Michael Thomas; Asay, David B.; Kim, Seong H.

    2008-01-01

    Vapor Phase Lubrication (VPL) of silicon surfaces with pentanol has been demonstrated. Two potential show stoppers with respect to application of this approach to real MEMS devices have been investigated. Water vapor was found to reduce the effectiveness of VPL with alcohol for a given alcohol concentration, but the basic reaction mechanism observed in water-free environments is still active, and devices operated much longer in mixed alcohol and water vapor environments than with chemisorbed monolayer lubricants alone. Complex MEMS gear trains were successfully lubricated with alcohol vapors, resulting in a factor of 104 improvement in operating life without failure. Complex devices could be made to fail if operated at much higher frequencies than previously used, and there is some evidence that the observed failure is due to accumulation of reaction products at deeply buried interfaces. However, if hypothetical reaction mechanisms involving heated surfaces are valid, then the failures observed at high frequency may not be relevant to operation at normal frequencies. Therefore, this work demonstrates that VPL is a viable approach for complex MEMS devices in conventional packages. Further study of the VPL reaction mechanisms are recommended so that the vapor composition may be optimized for low friction and for different substrate materials with potential application to conventionally fabricated, metal alloy parts in weapons systems. Reaction kinetics should be studied to define effective lubrication regimes as a function of the partial pressure of the vapor phase constituent, interfacial shear rate, substrate composition, and temperature.

  2. Chemical vapor transport and solid-state exchange synthesis of new copper selenite bromides

    Science.gov (United States)

    Charkin, Dmitri O.; Kayukov, Roman A.; Zagidullin, Karim A.; Siidra, Oleg I.

    2017-02-01

    A new dimorphic copper selenite bromide, Cu5(SeO3)4Br2 was obtained via chemical transport reactions. α-Cu5(SeO3)4Br2, monoclinic (1m) and β-Cu5(SeO3)4Br2, triclinic (1a) polymorphs were produced simultaneously upon reaction of amorphous, partially dehydrated copper selenite and copper bromide. 1m is similar to Cu5(SeO3)4Cl2, whereas 1a is distantly related to Ni5(SeO3)4Br2 and Co5(SeO3)4Br2. Attempts to reproduce synthesis of 1a via exchange reaction between Na2SeO3 and CuBr2 resulted in a new Na2[Cu7O2](SeO3)4Br4 (2). Current study demonstrates for the first time, that both chemical vapor and exchange reactions can be employed in preparation of new selenite halides.

  3. Classification of Chemical Reactions: Stages of Expertise

    Science.gov (United States)

    Stains, Marilyne; Talanquer, Vicente

    2008-01-01

    In this study we explore the strategies that undergraduate and graduate chemistry students use when engaged in classification tasks involving symbolic and microscopic (particulate) representations of different chemical reactions. We were specifically interested in characterizing the basic features to which students pay attention when classifying…

  4. A mathematical model and simulation results of plasma enhanced chemical vapor deposition of silicon nitride films

    Science.gov (United States)

    Konakov, S. A.; Krzhizhanovskaya, V. V.

    2015-01-01

    We developed a mathematical model of Plasma Enhanced Chemical Vapor Deposition (PECVD) of silicon nitride thin films from SiH4-NH3-N2-Ar mixture, an important application in modern materials science. Our multiphysics model describes gas dynamics, chemical physics, plasma physics and electrodynamics. The PECVD technology is inherently multiscale, from macroscale processes in the chemical reactor to atomic-scale surface chemistry. Our macroscale model is based on Navier-Stokes equations for a transient laminar flow of a compressible chemically reacting gas mixture, together with the mass transfer and energy balance equations, Poisson equation for electric potential, electrons and ions balance equations. The chemical kinetics model includes 24 species and 58 reactions: 37 in the gas phase and 21 on the surface. A deposition model consists of three stages: adsorption to the surface, diffusion along the surface and embedding of products into the substrate. A new model has been validated on experimental results obtained with the "Plasmalab System 100" reactor. We present the mathematical model and simulation results investigating the influence of flow rate and source gas proportion on silicon nitride film growth rate and chemical composition.

  5. Atoms of multistationarity in chemical reaction networks

    CERN Document Server

    Joshi, Badal

    2011-01-01

    Chemical reaction networks taken with mass-action kinetics are dynamical systems that arise in chemical engineering and systems biology. Deciding whether a chemical reaction network admits multiple positive steady states is to determine existence of multiple positive solutions to a system of polynomials with unknown coefficients. In this work, we consider the question of whether the minimal (in a precise sense) networks, which we propose to call `atoms of multistationarity,' characterize the entire set of multistationary networks. We show that if a subnetwork admits multiple nondegenerate positive steady states, then these steady states can be extended to establish multistationarity of a larger network, provided that the two networks share the same stoichiometric subspace. Our result provides the mathematical foundation for a technique used by Siegal-Gaskins et al. of establishing bistability by way of `network ancestry.' Here, our main application is for enumerating small multistationary continuous-flow stir...

  6. Review: Plasma-enhanced chemical vapor deposition of nanocrystalline diamond

    Directory of Open Access Journals (Sweden)

    Katsuyuki Okada

    2007-01-01

    Full Text Available Nanocrystalline diamond films have attracted considerable attention because they have a low coefficient of friction and a low electron emission threshold voltage. In this paper, the author reviews the plasma-enhanced chemical vapor deposition (PE-CVD of nanocrystalline diamond and mainly focuses on the growth of nanocrystalline diamond by low-pressure PE-CVD. Nanocrystalline diamond particles of 200–700 nm diameter have been prepared in a 13.56 MHz low-pressure inductively coupled CH4/CO/H2 plasma. The bonding state of carbon atoms was investigated by ultraviolet-excited Raman spectroscopy. Electron energy loss spectroscopy identified sp2-bonded carbons around the 20–50 nm subgrains of nanocrystalline diamond particles. Plasma diagnostics using a Langmuir probe and the comparison with plasma simulation are also reviewed. The electron energy distribution functions are discussed by considering different inelastic interaction channels between electrons and heavy particles in a molecular CH4/H2 plasma.

  7. Chemical vapor deposited silica coatings for solar mirror protection

    Science.gov (United States)

    Gulino, Daniel A.; Dever, Therese M.; Banholzer, William F.

    1988-01-01

    A variety of techniques is available to apply protective coatings to oxidation susceptible spacecraft components, and each has associated advantages and disadvantages. Film applications by means of chemical vapor deposition (CVD) has the advantage of being able to be applied conformally to objects of irregular shape. For this reason, a study was made of the oxygen plasma durability of thin film (less than 5000 A) silicon dioxide coatings applied by CVD. In these experiments, such coatings were applied to silver mirrors, which are strongly subject to oxidation, and which are proposed for use on the space station solar dynamic power system. Results indicate that such coatings can provide adequate protection without affecting the reflectance of the mirror. Scanning electron micrographs indicated that oxidation of the silver layer did occur at stress crack locations, but this did not affect the measured solar reflectances. Oxidation of the silver did not proceed beyond the immediate location of the crack. Such stress cracks did not occur in thinner silica films, and hence such films would be desirable for this application.

  8. High surface area graphene foams by chemical vapor deposition

    Science.gov (United States)

    Drieschner, Simon; Weber, Michael; Wohlketzetter, Jörg; Vieten, Josua; Makrygiannis, Evangelos; Blaschke, Benno M.; Morandi, Vittorio; Colombo, Luigi; Bonaccorso, Francesco; Garrido, Jose A.

    2016-12-01

    Three-dimensional (3D) graphene-based structures combine the unique physical properties of graphene with the opportunity to get high electrochemically available surface area per unit of geometric surface area. Several preparation techniques have been reported to fabricate 3D graphene-based macroscopic structures for energy storage applications such as supercapacitors. Although reaserch has been focused so far on achieving either high specific capacitance or high volumetric capacitance, much less attention has been dedicated to obtain high specific and high volumetric capacitance simultaneously. Here, we present a facile technique to fabricate graphene foams (GF) of high crystal quality with tunable pore size grown by chemical vapor deposition. We exploited porous sacrificial templates prepared by sintering nickel and copper metal powders. Tuning the particle size of the metal powders and the growth temperature allow fine control of the resulting pore size of the 3D graphene-based structures smaller than 1 μm. The as-produced 3D graphene structures provide a high volumetric electric double layer capacitance (165 mF cm-3). High specific capacitance (100 Fg-1) is obtained by lowering the number of layers down to single layer graphene. Furthermore, the small pore size increases the stability of these GFs in contrast to the ones that have been grown so far on commercial metal foams. Electrodes based on the as-prepared GFs can be a boost for the development of supercapacitors, where both low volume and mass are required.

  9. Charged impurity-induced scatterings in chemical vapor deposited graphene

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ming-Yang; Tang, Chiu-Chun [Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Ling, D. C. [Department of Physics, Tamkang University, Tamsui Dist., New Taipei 25137, Taiwan (China); Li, L. J. [Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Chi, C. C.; Chen, Jeng-Chung [Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Frontier Research Center on Fundamental and Applied Sciences of Matters, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2013-12-21

    We investigate the effects of defect scatterings on the electric transport properties of chemical vapor deposited (CVD) graphene by measuring the carrier density dependence of the magneto-conductivity. To clarify the dominant scattering mechanism, we perform extensive measurements on large-area samples with different mobility to exclude the edge effect. We analyze our data with the major scattering mechanisms such as short-range static scatters, short-range screened Coulomb disorders, and weak-localization (WL). We establish that the charged impurities are the predominant scatters because there is a strong correlation between the mobility and the charge impurity density. Near the charge neutral point (CNP), the electron-hole puddles that are induced by the charged impurities enhance the inter-valley scattering, which is favorable for WL observations. Away from the CNP, the charged-impurity-induced scattering is weak because of the effective screening by the charge carriers. As a result, the local static structural defects govern the charge transport. Our findings provide compelling evidence for understanding the scattering mechanisms in graphene and pave the way for the improvement of fabrication techniques to achieve high-quality CVD graphene.

  10. Carbon-assisted chemical vapor deposition of hexagonal boron nitride

    Science.gov (United States)

    Ismach, Ariel; Chou, Harry; Mende, Patrick; Dolocan, Andrei; Addou, Rafik; Aloni, Shaul; Wallace, Robert; Feenstra, Randall; Ruoff, Rodney S.; Colombo, Luigi

    2017-06-01

    We show that in a low-pressure chemical vapor deposition (CVD) system, the residual oxygen and/or air play a crucial role in the mechanism of the growth of hexagonal boron nitride (h-BN) films on Ni foil ‘enclosures’. Hexagonal-BN films grow on the Ni foil surface via the formation of an intermediate boric-oxide (BO x ) phase followed by a thermal reduction of the BO x by a carbon source (either amorphous carbon powder or methane), leading to the formation of single- and bi-layer h-BN. Low energy electron microscopy (LEEM) and diffraction (LEED) were used to map the number of layers over large areas; Raman spectroscopy, time-of-flight secondary ion mass spectrometry (ToF-SIMS), x-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM) were used to characterize the structure and physical quality of the ultra-thin h-BN film. The growth procedure reported here leads to a better understanding and control of the synthesis of ultra-thin h-BN films.

  11. Growth of graphene underlayers by chemical vapor deposition

    Directory of Open Access Journals (Sweden)

    Mopeli Fabiane

    2013-11-01

    Full Text Available We present a simple and very convincing approach to visualizing that subsequent layers of graphene grow between the existing monolayer graphene and the copper catalyst in chemical vapor deposition (CVD. Graphene samples were grown by CVD and then transferred onto glass substrates by the bubbling method in two ways, either direct-transfer (DT to yield poly (methyl methacrylate (PMMA/graphene/glass or (2 inverted transfer (IT to yield graphene/PMMA/glass. Field emission scanning electron microscopy (FE-SEM and atomic force microscopy (AFM were used to reveal surface features for both the DT and IT samples. The results from FE-SEM and AFM topographic analyses of the surfaces revealed the underlayer growth of subsequent layers. The subsequent layers in the IT samples are visualized as 3D structures, where the smaller graphene layers lie above the larger layers stacked in a concentric manner. The results support the formation of the so-called “inverted wedding cake” stacking in multilayer graphene growth.

  12. Temperature admittance spectroscopy of boron doped chemical vapor deposition diamond

    Energy Technology Data Exchange (ETDEWEB)

    Zubkov, V. I., E-mail: VZubkovspb@mail.ru; Kucherova, O. V.; Zubkova, A. V.; Ilyin, V. A.; Afanas' ev, A. V. [St. Petersburg State Electrotechnical University (LETI), Professor Popov Street 5, 197376 St. Petersburg (Russian Federation); Bogdanov, S. A.; Vikharev, A. L. [Institute of Applied Physics of the Russian Academy of Sciences, Ul' yanov Street 46, 603950 Nizhny Novgorod (Russian Federation); Butler, J. E. [St. Petersburg State Electrotechnical University (LETI), Professor Popov Street 5, 197376 St. Petersburg (Russian Federation); Institute of Applied Physics of the Russian Academy of Sciences, Ul' yanov Street 46, 603950 Nizhny Novgorod (Russian Federation); National Museum of Natural History (NMNH), P.O. Box 37012 Smithsonian Inst., Washington, D.C. 20013-7012 (United States)

    2015-10-14

    Precision admittance spectroscopy measurements over wide temperature and frequency ranges were carried out for chemical vapor deposition epitaxial diamond samples doped with various concentrations of boron. It was found that the experimentally detected boron activation energy in the samples decreased from 314 meV down to 101 meV with an increase of B/C ratio from 600 to 18000 ppm in the gas reactants. For the heavily doped samples, a transition from thermally activated valence band conduction to hopping within the impurity band (with apparent activation energy 20 meV) was detected at temperatures 120–150 K. Numerical simulation was used to estimate the impurity DOS broadening. Accurate determination of continuously altering activation energy, which takes place during the transformation of conduction mechanisms, was proposed by numerical differentiation of the Arrhenius plot. With increase of boron doping level the gradual decreasing of capture cross section from 3 × 10{sup −13} down to 2 × 10{sup −17} cm{sup 2} was noticed. Moreover, for the hopping conduction the capture cross section becomes 4 orders of magnitude less (∼2 × 10{sup −20} cm{sup 2}). At T > T{sub room} in doped samples the birth of the second conductance peak was observed. We attribute it to a defect, related to the boron doping of the material.

  13. Thirty Gigahertz Optoelectronic Mixing in Chemical Vapor Deposited Graphene.

    Science.gov (United States)

    Montanaro, Alberto; Mzali, Sana; Mazellier, Jean-Paul; Bezencenet, Odile; Larat, Christian; Molin, Stephanie; Morvan, Loïc; Legagneux, Pierre; Dolfi, Daniel; Dlubak, Bruno; Seneor, Pierre; Martin, Marie-Blandine; Hofmann, Stephan; Robertson, John; Centeno, Alba; Zurutuza, Amaia

    2016-05-11

    The remarkable properties of graphene, such as broadband optical absorption, high carrier mobility, and short photogenerated carrier lifetime, are particularly attractive for high-frequency optoelectronic devices operating at 1.55 μm telecom wavelength. Moreover, the possibility to transfer graphene on a silicon substrate using a complementary metal-oxide-semiconductor-compatible process opens the ability to integrate electronics and optics on a single cost-effective chip. Here, we report an optoelectronic mixer based on chemical vapor-deposited graphene transferred on an oxidized silicon substrate. Our device consists in a coplanar waveguide that integrates a graphene channel, passivated with an atomic layer-deposited Al2O3 film. With this new structure, 30 GHz optoelectronic mixing in commercially available graphene is demonstrated for the first time. In particular, using a 30 GHz intensity-modulated optical signal and a 29.9 GHz electrical signal, we show frequency downconversion to 100 MHz. These results open promising perspectives in the domain of optoelectronics for radar and radio-communication systems.

  14. Interfacial studies of chemical-vapor-infiltrated ceramic matrix composites

    Energy Technology Data Exchange (ETDEWEB)

    Brennan, J.J. (United Technologies Research Center, East Hartford, CT (USA))

    1990-06-15

    The objective of this program was to investigate the fiber-matrix interfacial chemistry in chemical-vapor-infiltrated SiC matrix composites utilizing NICALON SiC and Nextel 400 mullite fibers and how this interface influences composite properties such as strength, toughness and environmental stability. The SiC matrix was deposited using three different reactants: methyldichlorosilane, methyltrichlorosilane and dimethyldichlorosilane. It was found that by varying the reactant gas flow rates, the ratio of carrier gas to reactant gas, the type of carrier gas (hydrogen or argon), the flushing gas used in the reactor prior to deposition (hydrogen or argon) or the type of silane reactant gas used, the composition of the deposited SiC could be varied from very silicon rich (75 at.%) to carbon rich (60%) to almost pure carbon. Stoichiometric SiC was found to bond very strongly to both NICALON and Nextel fibers, resulting in a weak and brittle composite. A thin carbon interfacial layer deposited either deliberately by the decomposition of methane or inadvertently by the introduction of argon into the reactor prior to silane flow resulted in a weakly bonded fiber-matrix interface and strong and tough composites. However, composites with this type of interface were not oxidatively stable. Preliminary results point ot the use of a carbon-rich SiC (mixture of carbon plus SiC) interfacial zone to achieve a relatively weak, crack-deflecting fiber-matrix bond but also exhibiting oxidative stability. (orig.).

  15. Application of chemical vapor composites (CVC) to terrestrial thermionics

    Science.gov (United States)

    Miskolczy, Gabor; Reagan, Peter

    1995-01-01

    Terrestrial flame fired thermionics took a great leap forward in the earlier 1980's with the development of reliable long-lived hot shells. These results were presented by Goodale (1981). The hot shell protects the fractory emitter from oxidizing in the combustion environment. In earlier efforts with supralloys emitters it was found that superalloys were poor thermionic emitters since they operated at too low a temperature for practical and economical use as discussed by Huffman (1978). With the development of Chemical Vapor Deposited (CVD) silicon carbide and CVD tungsten, it became possible to fabricate long-lived thermionic converters. These results were shown by Goodale (1980). Further improvements were achieved with the use of oxygen additives on the electrodes. These developments made thermionics attractive for topping a power plant or as the energy conversion part of a cogeneration plant as described by Miskolczy (1982) and Goodale (1983). The feasibility of a thermonic steam boiler and a thermionic topped gas turbine plant become a possibility, as shown by Miskolczy (1980).

  16. Calculation of the energetics of chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Dunning, T.H. Jr.; Harding, L.B.; Shepard, R.L.; Harrison, R.J.

    1988-01-01

    To calculate the energetics of chemical reactions we must solve the electronic Schroedinger equation for the molecular conformations of importance for the reactive encounter. Substantial changes occur in the electronic structure of a molecular system as the reaction progresses from reactants through the transition state to products. To describe these changes, our approach includes the following three elements: the use of multiconfiguration self-consistent field wave functions to provide a consistent zero-order description of the electronic structure of the reactants, transition state, and products; the use of configuration interaction techniques to describe electron correlation effects needed to provide quantitative predictions of the reaction energetics; and the use of large, optimized basis sets to provide the flexibility needed to describe the variations in the electronic distributions. With this approach we are able to study reactions involving as many as 5--6 atoms with errors of just a few kcal/mol in the predicted reaction energetics. Predictions to chemical accuracy, i.e., to 1 kcal/mol or less, are not yet feasible, although continuing improvements in both the theoretical methodology and computer technology suggest that this will soon be possible, at least for reactions involving small polyatomic species. 4 figs.

  17. Improved thermodynamic analysis of gas reactions for compound semiconductor growth by vapor-phase epitaxy

    Science.gov (United States)

    Inatomi, Yuya; Kangawa, Yoshihiro; Kakimoto, Koichi; Koukitu, Akinori

    2017-03-01

    An improved thermodynamic analysis method for vapor-phase epitaxy is proposed. In the conventional method, the mass-balance constraint equations are expressed in terms of variations in partial pressure. Although the conventional method is appropriate for gas-solid reactions occurring near the growth surface, it is not suitable for gas reactions that involve changes in the number of gas molecules. We reconsider the constraint equations in order to predict the effect of gas reactions on semiconductor growth processes. To demonstrate the feasibility of the improved method, the growth process of group-III nitrides by metalorganic vapor-phase epitaxy has been investigated.

  18. Chemical Reactions at Surfaces [Conference summary report

    Energy Technology Data Exchange (ETDEWEB)

    Henderson, Michael; Gray, Nancy Ryan

    2010-04-14

    Chemical reactions at surfaces underlie some of the most important processes of today, including catalysis, energy conversion, microelectronics, human health and the environment. Understanding surface chemical reactions at a fundamental level is at the core of the field of surface science. The Gordon Research Conference on Chemical Reactions at Surfaces is one of the premiere meetings in the field. The program this year will cover a broad range of topics, including heterogeneous catalysis and surface chemistry, surfaces in environmental chemistry and energy conversion, reactions at the liquid-solid and liquid-gas interface, electronic materials growth and surface modification, biological interfaces, and electrons and photons at surfaces. An exciting program is planned, with contributions from outstanding speakers and discussion leaders from the international scientific community. The conference provides a dynamic environment with ample time for discussion and interaction. Attendees are encouraged to present posters; the poster sessions are historically well attended and stimulate additional discussions. The conference provides an excellent opportunity for junior researchers (e.g. graduate students or postdocs) to present their work and interact with established leaders in the field.

  19. Chemical computing with reaction-diffusion processes.

    Science.gov (United States)

    Gorecki, J; Gizynski, K; Guzowski, J; Gorecka, J N; Garstecki, P; Gruenert, G; Dittrich, P

    2015-07-28

    Chemical reactions are responsible for information processing in living organisms. It is believed that the basic features of biological computing activity are reflected by a reaction-diffusion medium. We illustrate the ideas of chemical information processing considering the Belousov-Zhabotinsky (BZ) reaction and its photosensitive variant. The computational universality of information processing is demonstrated. For different methods of information coding constructions of the simplest signal processing devices are described. The function performed by a particular device is determined by the geometrical structure of oscillatory (or of excitable) and non-excitable regions of the medium. In a living organism, the brain is created as a self-grown structure of interacting nonlinear elements and reaches its functionality as the result of learning. We discuss whether such a strategy can be adopted for generation of chemical information processing devices. Recent studies have shown that lipid-covered droplets containing solution of reagents of BZ reaction can be transported by a flowing oil. Therefore, structures of droplets can be spontaneously formed at specific non-equilibrium conditions, for example forced by flows in a microfluidic reactor. We describe how to introduce information to a droplet structure, track the information flow inside it and optimize medium evolution to achieve the maximum reliability. Applications of droplet structures for classification tasks are discussed.

  20. Chemical reactions in reverse micelle systems

    Science.gov (United States)

    Matson, Dean W.; Fulton, John L.; Smith, Richard D.; Consani, Keith A.

    1993-08-24

    This invention is directed to conducting chemical reactions in reverse micelle or microemulsion systems comprising a substantially discontinuous phase including a polar fluid, typically an aqueous fluid, and a microemulsion promoter, typically a surfactant, for facilitating the formation of reverse micelles in the system. The system further includes a substantially continuous phase including a non-polar or low-polarity fluid material which is a gas under standard temperature and pressure and has a critical density, and which is generally a water-insoluble fluid in a near critical or supercritical state. Thus, the microemulsion system is maintained at a pressure and temperature such that the density of the non-polar or low-polarity fluid exceeds the critical density thereof. The method of carrying out chemical reactions generally comprises forming a first reverse micelle system including an aqueous fluid including reverse micelles in a water-insoluble fluid in the supercritical state. Then, a first reactant is introduced into the first reverse micelle system, and a chemical reaction is carried out with the first reactant to form a reaction product. In general, the first reactant can be incorporated into, and the product formed in, the reverse micelles. A second reactant can also be incorporated in the first reverse micelle system which is capable of reacting with the first reactant to form a product.

  1. Concordant chemical reaction networks and the Species-Reaction Graph.

    Science.gov (United States)

    Shinar, Guy; Feinberg, Martin

    2013-01-01

    In a recent paper it was shown that, for chemical reaction networks possessing a subtle structural property called concordance, dynamical behavior of a very circumscribed (and largely stable) kind is enforced, so long as the kinetics lies within the very broad and natural weakly monotonic class. In particular, multiple equilibria are precluded, as are degenerate positive equilibria. Moreover, under certain circumstances, also related to concordance, all real eigenvalues associated with a positive equilibrium are negative. Although concordance of a reaction network can be decided by readily available computational means, we show here that, when a nondegenerate network's Species-Reaction Graph satisfies certain mild conditions, concordance and its dynamical consequences are ensured. These conditions are weaker than earlier ones invoked to establish kinetic system injectivity, which, in turn, is just one ramification of network concordance. Because the Species-Reaction Graph resembles pathway depictions often drawn by biochemists, results here expand the possibility of inferring significant dynamical information directly from standard biochemical reaction diagrams.

  2. Plasma-Enhanced Chemical Vapor Deposition as a Method for the Deposition of Peptide Nanotubes

    Science.gov (United States)

    2013-09-17

    peptide nanotubes, plasma-enhanced chemical vapor deposition, nano assembly 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT SAR 18...Using physical vapor deposition ( PVD ) well-ordered assemblies of peptide nanotubes (PNTs) composed of dipeptide subunits are obtained on various...for the deposition of thin films (Figure 1b). A. B. Figure 1. (a) Illustration of physical vapor deposition ( PVD ) process of diphenylalanine

  3. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schatz, G.C. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  4. Minimum Energy Pathways for Chemical Reactions

    Science.gov (United States)

    Walch, S. P.; Langhoff, S. R. (Technical Monitor)

    1995-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

  5. Flows and chemical reactions in homogeneous mixtures

    CERN Document Server

    Prud'homme, Roger

    2013-01-01

    Flows with chemical reactions can occur in various fields such as combustion, process engineering, aeronautics, the atmospheric environment and aquatics. The examples of application chosen in this book mainly concern homogeneous reactive mixtures that can occur in propellers within the fields of process engineering and combustion: - propagation of sound and monodimensional flows in nozzles, which may include disequilibria of the internal modes of the energy of molecules; - ideal chemical reactors, stabilization of their steady operation points in the homogeneous case of a perfect mixture and c

  6. Synthesis of multiferroic Er-Fe-O thin films by atomic layer and chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Mantovan, R., E-mail: roberto.mantovan@mdm.imm.cnr.it; Vangelista, S.; Wiemer, C.; Lamperti, A.; Tallarida, G. [Laboratorio MDM IMM-CNR, I-20864 Agrate Brianza (MB) (Italy); Chikoidze, E.; Dumont, Y. [GEMaC, Université de Versailles St. Quentin en Yvelines-CNRS, Versailles (France); Fanciulli, M. [Laboratorio MDM IMM-CNR, I-20864 Agrate Brianza (MB) (Italy); Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, Milano (Italy)

    2014-05-07

    R-Fe-O (R = rare earth) compounds have recently attracted high interest as potential new multiferroic materials. Here, we report a method based on the solid-state reaction between Er{sub 2}O{sub 3} and Fe layers, respectively grown by atomic layer deposition and chemical vapor deposition, to synthesize Er-Fe-O thin films. The reaction is induced by thermal annealing and evolution of the formed phases is followed by in situ grazing incidence X-ray diffraction. Dominant ErFeO{sub 3} and ErFe{sub 2}O{sub 4} phases develop following subsequent thermal annealing processes at 850 °C in air and N{sub 2}. Structural, chemical, and morphological characterization of the layers are conducted through X-ray diffraction and reflectivity, time-of-flight secondary ion-mass spectrometry, and atomic force microscopy. Magnetic properties are evaluated by magnetic force microscopy, conversion electron Mössbauer spectroscopy, and vibrating sample magnetometer, being consistent with the presence of the phases identified by X-ray diffraction. Our results constitute a first step toward the use of cost-effective chemical methods for the synthesis of this class of multiferroic thin films.

  7. Synthesis of multiferroic Er-Fe-O thin films by atomic layer and chemical vapor deposition

    Science.gov (United States)

    Mantovan, R.; Vangelista, S.; Wiemer, C.; Lamperti, A.; Tallarida, G.; Chikoidze, E.; Dumont, Y.; Fanciulli, M.

    2014-05-01

    R-Fe-O (R = rare earth) compounds have recently attracted high interest as potential new multiferroic materials. Here, we report a method based on the solid-state reaction between Er2O3 and Fe layers, respectively grown by atomic layer deposition and chemical vapor deposition, to synthesize Er-Fe-O thin films. The reaction is induced by thermal annealing and evolution of the formed phases is followed by in situ grazing incidence X-ray diffraction. Dominant ErFeO3 and ErFe2O4 phases develop following subsequent thermal annealing processes at 850 °C in air and N2. Structural, chemical, and morphological characterization of the layers are conducted through X-ray diffraction and reflectivity, time-of-flight secondary ion-mass spectrometry, and atomic force microscopy. Magnetic properties are evaluated by magnetic force microscopy, conversion electron Mössbauer spectroscopy, and vibrating sample magnetometer, being consistent with the presence of the phases identified by X-ray diffraction. Our results constitute a first step toward the use of cost-effective chemical methods for the synthesis of this class of multiferroic thin films.

  8. Quantum Theory of Fast Chemical Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Light, John C

    2007-07-30

    The aims of the research under this grant were to develop a theoretical understanding and predictive abiility for a variety of processes occurring in the gas phase. These included bimolecular chemical exchange reactions, photodissociation, predissociation resonances, unimolecular reactions and recombination reactions. In general we assumed a knowledge, from quantum chemistry, of the interactions of the atoms and molecular fragments involved. Our focus was primarily on the accurate (quantum) dynamics of small molecular systems. This has been important for many reactions related to combustion and atmospheric chemistry involving light atom transfer reactions and, for example, resonances in dissociation and recombination reactions. The rates of such reactions, as functions of temperature, internal states, and radiation (light), are fundamental for generating models of overall combustion processes. A number of new approaches to these problems were developed inclluding the use of discrete variable representations (DVR's) for evaluating rate constants with the flux-flux correlation approach, finite range approaches to exact quantum scattering calculations, energy selected basis representations, transition state wave packet approaches and improved semiclassical approaches. These (and others) were applied to a number of reactive systems and molecular systems of interest including (many years ago) the isotopic H + H2 exchange reactions, the H2 + OH (and H + H2O) systems, Ozone resonances, van der Waals molecule reactions, etc. A total of 7 graduate students, and 5 post-doctoral Research Associates were supported, at least in part, under this grant and seven papers were published with a total of 10 external collaborators. The majority of the 36 publications under this grant were supported entirely by DOE.

  9. Chemical reactions directed Peptide self-assembly.

    Science.gov (United States)

    Rasale, Dnyaneshwar B; Das, Apurba K

    2015-05-13

    Fabrication of self-assembled nanostructures is one of the important aspects in nanoscience and nanotechnology. The study of self-assembled soft materials remains an area of interest due to their potential applications in biomedicine. The versatile properties of soft materials can be tuned using a bottom up approach of small molecules. Peptide based self-assembly has significant impact in biology because of its unique features such as biocompatibility, straight peptide chain and the presence of different side chain functionality. These unique features explore peptides in various self-assembly process. In this review, we briefly introduce chemical reaction-mediated peptide self-assembly. Herein, we have emphasised enzymes, native chemical ligation and photochemical reactions in the exploration of peptide self-assembly.

  10. Optimization of a Chemical Reaction Train

    Directory of Open Access Journals (Sweden)

    Bahar Sansar

    2010-01-01

    Full Text Available This project consists of the optimization of a chemical reactor train. The reactor considered here is the continuous stirred tank reactor (CSTR, one of the reactor models used in engineering. Given the design equation for the CSTR and the cost function for a reactor, the following values are determined; the optimum number of reactors in the reaction train, the volume of each reactor and the total cost.

  11. Neural Networks in Chemical Reaction Dynamics

    CERN Document Server

    Raff, Lionel; Hagan, Martin

    2011-01-01

    This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic

  12. All hot wire chemical vapor deposition low substrate temperature transparent thin film moisture barrier

    NARCIS (Netherlands)

    Spee, D.A.; Schipper, M.R.; van der Werf, C.H.M.; Rath, J.K.; Schropp, R.E.I.

    2013-01-01

    We deposited a silicon nitride/polymer hybrid multilayer moisture barrier for flexible electronics in a hot wire chemical vapor deposition process, entirely below 100 °C. We were able to reach a water vapor transmission rate (WVTR) as low as 5×10−6 g/m2/day at a temperature of 60 °C and a relative h

  13. Suppression of Ostwald Ripening by Chemical Reactions

    Science.gov (United States)

    Zwicker, David; Hyman, Anthony A.; Jülicher, Frank

    2015-03-01

    Emulsions consisting of droplets immersed in a fluid are typically unstable and coarsen over time. One important coarsening process is Ostwald ripening, which is driven by the surface tension of the droplets. Ostwald ripening must thus be suppressed to stabilize emulsions, e.g. to control the properties of pharmaceuticals, food, or cosmetics. Suppression of Ostwald ripening is also important in biological cells, which contain stable liquid-like compartments, e.g. germ granules, Cajal-bodies, and centrosomes. Such systems are often driven away from equilibrium by chemical reactions and can thus be called active emulsions. Here, we show that non-equilibrium chemical reactions can suppress Ostwald Ripening, leading to stable, monodisperse emulsions. We derive analytical approximations of the typical droplet size, droplet count, and time scale of the dynamics from a coarse-grained description of the droplet dynamics. We also compare these results to numerical simulations of the continuous concentration fields. Generally, we thus show how chemical reactions can be used to stabilize emulsions and to control their properties in technology and nature.

  14. Chemical Reaction Networks for Computing Polynomials.

    Science.gov (United States)

    Salehi, Sayed Ahmad; Parhi, Keshab K; Riedel, Marc D

    2017-01-20

    Chemical reaction networks (CRNs) provide a fundamental model in the study of molecular systems. Widely used as formalism for the analysis of chemical and biochemical systems, CRNs have received renewed attention as a model for molecular computation. This paper demonstrates that, with a new encoding, CRNs can compute any set of polynomial functions subject only to the limitation that these functions must map the unit interval to itself. These polynomials can be expressed as linear combinations of Bernstein basis polynomials with positive coefficients less than or equal to 1. In the proposed encoding approach, each variable is represented using two molecular types: a type-0 and a type-1. The value is the ratio of the concentration of type-1 molecules to the sum of the concentrations of type-0 and type-1 molecules. The proposed encoding naturally exploits the expansion of a power-form polynomial into a Bernstein polynomial. Molecular encoders for converting any input in a standard representation to the fractional representation as well as decoders for converting the computed output from the fractional to a standard representation are presented. The method is illustrated first for generic CRNs; then chemical reactions designed for an example are mapped to DNA strand-displacement reactions.

  15. Chemical Reactions in the Processing of Mosi2 + Carbon Compacts

    Science.gov (United States)

    Jacobson, Nathan S.; Lee, Kang N.; Maloy, Stuart A.; Heuer, Arthur H.

    1993-01-01

    Hot-pressing of MoSi2 powders with carbon at high temperatures reduces the siliceous grain boundary phase in the resultant compact. The chemical reactions in this process were examined using the Knudsen cell technique. A 2.3 wt pct oxygen MoSi2 powder and a 0.59 wt pct oxygen MoSi2 powder, both with additions of 2 wt pct carbon, were examined. The reduction of the siliceous grain boundary phase was examined at 1350 K and the resultant P(SiO)/P(CO) ratios interpreted in terms of the SiO(g) and CO(g) isobars on the Si-C-O predominance diagram. The MoSi2 + carbon mixtures were then heated at the hot-pressing temperature of 2100 K. Large weight losses were observed and could be correlated with the formation of a low-melting eutectic and the formation and vaporization of SiC.

  16. Chemical Reactions in the Processing of Mosi2 + Carbon Compacts

    Science.gov (United States)

    Jacobson, Nathan S.; Lee, Kang N.; Maloy, Stuart A.; Heuer, Arthur H.

    1993-01-01

    Hot-pressing of MoSi2 powders with carbon at high temperatures reduces the siliceous grain boundary phase in the resultant compact. The chemical reactions in this process were examined using the Knudsen cell technique. A 2.3 wt pct oxygen MoSi2 powder and a 0.59 wt pct oxygen MoSi2 powder, both with additions of 2 wt pct carbon, were examined. The reduction of the siliceous grain boundary phase was examined at 1350 K and the resultant P(SiO)/P(CO) ratios interpreted in terms of the SiO(g) and CO(g) isobars on the Si-C-O predominance diagram. The MoSi2 + carbon mixtures were then heated at the hot-pressing temperature of 2100 K. Large weight losses were observed and could be correlated with the formation of a low-melting eutectic and the formation and vaporization of SiC.

  17. Thermodynamic considerations of the vapor phase reactions in III-nitride metal organic vapor phase epitaxy

    Science.gov (United States)

    Sekiguchi, Kazuki; Shirakawa, Hiroki; Chokawa, Kenta; Araidai, Masaaki; Kangawa, Yoshihiro; Kakimoto, Koichi; Shiraishi, Kenji

    2017-04-01

    We analyzed the metal organic vapor phase epitaxial growth mechanism of the III-nitride semiconductors GaN, AlN, and InN by first-principles calculations and thermodynamic analyses. In these analyses, we investigated the decomposition processes of the group III source gases X(CH3)3 (X = Ga, Al, In) at finite temperatures and determined whether the (CH3)2GaNH2 adduct can be formed or not. The results of our calculations show that the (CH3)2GaNH2 adduct cannot be formed in the gas phase in GaN metal organic vapor phase epitaxy (MOVPE), whereas, in AlN MOVPE, the formation of the (CH3)2AlNH2 adduct in the gas phase is exclusive. In the case of GaN MOVPE, trimethylgallium (TMG, [Ga(CH3)3]) decomposition into Ga gas on the growth surface with the assistance of H2 carrier gas, instead of the formation of the (CH3)2GaNH2 adduct, occurs almost exclusively. Moreover, in the case of InN MOVPE, the formation of the (CH3)2InNH2 adduct does not occur and it is relatively easy to produce In gas even without H2 in the carrier gas.

  18. Study of surface morphology and alignment of MWCNTs grown by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Shukrullah, S., E-mail: zshukrullah@gmail.com, E-mail: noranimuti-mohamed@petronas.com.my, E-mail: maizats@petronas.com.my; Mohamed, N. M., E-mail: zshukrullah@gmail.com, E-mail: noranimuti-mohamed@petronas.com.my, E-mail: maizats@petronas.com.my; Shaharun, M. S., E-mail: zshukrullah@gmail.com, E-mail: noranimuti-mohamed@petronas.com.my, E-mail: maizats@petronas.com.my [Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 31750 Tronoh, Perak (Malaysia); Yasar, M., E-mail: Muhammad.yasar@ieee.org [Department of Electrical and Electronic Engineering, Universiti Teknologi PETRONAS, 31750 Tronoh, Perak (Malaysia)

    2014-10-24

    In this research work, Multiwalled Carbon Nanotubes (MWCNTs) have been synthesized successfully by using floating catalytic chemical vapor deposition (FCCVD) method. Different ferrocene amounts (0.1, 0.125 and 0.15 g) were used as catalyst and ethylene was used as a carbon precursor at reaction temperature of 800°C. Characterization of the grown MWCNTs was carried out by using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The obtained data showed that the catalyst weight affects the nanotubes diameter, alignment, crystallinity and growth significantly, whereas negligible influence was noticed on CNTs forest length. The dense, uniform and meadow like patterns of grown CNTs were observed for 0.15 g ferrocene. The average diameter of the grown CNTs was found in the range of 32 to 75 nm. Close inspection of the TEM images also confirmed the defects in some of the grown CNTs, where few black spots were evident in CNTs structure.

  19. Modification of tubular ceramic membranes with carbon nanotubes using catalytic chemical vapor deposition.

    Science.gov (United States)

    Tran, Duc Trung; Thieffry, Guillemette; Jacob, Matthieu; Batiot-Dupeyrat, Catherine; Teychene, Benoit

    2015-01-01

    In this study, carbon nanotubes (CNTs) were successfully grown on tubular ceramic membranes using the catalytic chemical vapor deposition (CCVD) method. CNTs were synthesized at 650°C for 3-6 h under a 120 mL min(-1) flow of C2H6 on ceramic membranes impregnated with iron salt. The synthesis procedure was beforehand optimized in terms of catalyst amount, impregnation duration and reaction temperature, using small pieces of tubular ceramic membranes. The yield, size and structure of the CNTs produced were characterized using thermogravimetric analysis and microscopic imaging techniques. Afterwards, preliminary filtration tests with alginate and phenol were performed on two modified tubular membranes. The results indicate that the addition of CNTs on the membrane material increased the permeability of ceramic membrane and its ability to reject alginate and adsorb phenol, yet decreased its fouling resistance.

  20. Modeling of gas phase diffusion transport during chemical vapor infiltration process

    Institute of Scientific and Technical Information of China (English)

    肖鹏; 李娣; 徐永东; 黄伯云

    2002-01-01

    In order to improve the uniformity of both the concentration of gaseous reagent and the deposition of matrix within micro-pores during the chemical vapor infiltration (CVI) process, a calculation modeling of gas phase diffusion transport within micro-pores was established. Taken CH3SiCl3 as precursor for depositing SiC as example, the diffusion coefficient, decomposing reaction rate, concentration within the reactor, and concentration distributing profiling of MTS within micro-pore were accounted, respectively. The results indicate that, increasing the ratio of diffusion coefficient to decomposition rate constant of precursor MTS is propitious to decrease the densification gradient of parts, and decreasing the aspect ratio (L/D) of micro-pore is favorable to make the concentration uniform within pores.

  1. Chemical reaction due to stronger Ramachandran interaction

    Indian Academy of Sciences (India)

    Andrew Das Arulsamy

    2014-05-01

    The origin of a chemical reaction between two reactant atoms is associated with the activation energy, on the assumption that, high-energy collisions between these atoms, are the ones that overcome the activation energy. Here, we show that a stronger attractive van der Waals (vdW) and electron-ion Coulomb interactions between two polarized atoms are responsible for initiating a chemical reaction, either before or after the collision. We derive this stronger vdW attraction formula exactly using the quasi one-dimensional Drude model within the ionization energy theory and the energy-level spacing renormalization group method. Along the way, we expose the precise physical mechanism responsible for the existence of a stronger vdW interaction for both long and short distances, and also show how to technically avoid the electron-electron Coulomb repulsion between polarized electrons from these two reactant atoms. Finally, we properly and correctly associate the existence of this stronger attraction with Ramachandran’s `normal limits’ (distance shorter than what is allowed by the standard vdW bond) between chemically nonbonded atoms.

  2. Temperature regulated-chemical vapor deposition for incorporating NiO nanoparticles into mesoporous media

    Science.gov (United States)

    Han, Sang Wook; Kim, Il Hee; Kim, Dae Han; Park, Ki Jung; Park, Eun Ji; Jeong, Myung-Geun; Kim, Young Dok

    2016-11-01

    We have developed a novel strategy for incorporating NiO nanoparticles into mesoporous Al2O3 with a mean pore size of ∼12 nm and particle size of ∼1 mm. Ni-precursor vapor and ambient atmosphere were filled in a closed chamber with mesoporous Al2O3, and the chamber was initially heated at ∼100 °C, at which no chemical reaction between the inorganic precursor, oxygen, water vapor in the atmosphere, and the surface of Al2O3 took place. Next, the temperature of the system was increased to 260 °C for deposition of NiO. We found that NiO nanoparticles were not only deposited on the surface, but were also incorporated in a 50 μm-deep region of the mesoporous Al2O3 gel. We also demonstrated high CO oxidation activity and reusability of the deactivated NiO/Al2O3 catalysts prepared by the aforementioned method. These results suggest that our strategy could be widely applicable to the incorporation of various nanoparticles into mesoporous supports.

  3. Chemical and radiation-chemical radical reactions in lignocellulose materials

    Energy Technology Data Exchange (ETDEWEB)

    Kuzina, Svetlana I. [Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Semenova 1, Chernogolovka, Moscow Region, 142432 (Russian Federation); Shilova, Irina A., E-mail: ishil@icp.ac.ru [Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Semenova 1, Chernogolovka, Moscow Region, 142432 (Russian Federation); Mikhailov, Al' fa I. [Institute of Problems of Chemical Physics, Russian Academy of Sciences, pr. Semenova 1, Chernogolovka, Moscow Region, 142432 (Russian Federation)

    2011-09-15

    Chemical and radiation-chemical radical reactions in lignocellulose materials were explored by 3-cm and 2-mm ESR spectroscopy. Background (intrinsic) singlet signals at g=2.003 from wood pulp and lignin and those arising during reaction of lignocellulose materials with acids and chlorine were attributed to radicals with conjugated C--C bonds. The 2-mm ESR signal with 3D anisotropy of g-factor from o-semiquinone radical ions formed in reaction of lignin with NaOH was recorded for the first time. The singlet signals derived from cellulose {gamma}-irradiated at 77 K and marked out during post-thermal reactions were assigned to radicals with conjugated bonds. In wetted cellulose, a triplet signal with {alpha}{sub {beta}}{sup H}{approx_equal}2.7 mT and imposed quadruplet structure (0.5-0.7 mT) from three {gamma}-protons was detected at 300 K and attributed to S{sub 4}-radicals. The triplet signals derived from S{sub 2}- and S{sub 3}-radicals in pyranose cycles of cellulose exhibited higher values of {alpha}{sub {beta}}{sup H} (3.0-3.2 mT) and lower thermal stability (up to 250 K). In radiolyzed cotton pulp, detected were ESR signals derived from formyl radicals formed upon rupture of the S{sub 5}--S{sub 6} bond in pyranose cycles. Heating up irradiated samples under O{sub 2} was accompanied by formation of peroxide radicals. Photoinduced recombination of trapped electrons with S{sub 1}-radicals was found to proceed as a chain reaction with a kinetic length of about 25 units. Photolysis ({lambda}{>=}360 nm) of radiolyzed cellulose enhanced the disclosure of pyranose cycles and, as a result, the evolution of CO{sub 2} by a factor of 2-2.5.

  4. Chemical and radiation-chemical radical reactions in lignocellulose materials

    Science.gov (United States)

    Kuzina, Svetlana I.; Shilova, Irina A.; Mikhailov, Al'fa I.

    2011-09-01

    Chemical and radiation-chemical radical reactions in lignocellulose materials were explored by 3-cm and 2-mm ESR spectroscopy. Background (intrinsic) singlet signals at g=2.003 from wood pulp and lignin and those arising during reaction of lignocellulose materials with acids and chlorine were attributed to radicals with conjugated CC bonds. The 2-mm ESR signal with 3D anisotropy of g-factor from o-semiquinone radical ions formed in reaction of lignin with NaOH was recorded for the first time. The singlet signals derived from cellulose γ-irradiated at 77 K and marked out during post-thermal reactions were assigned to radicals with conjugated bonds. In wetted cellulose, a triplet signal with αβH≅2.7 mT and imposed quadruplet structure (0.5-0.7 mT) from three γ-protons was detected at 300 K and attributed to С 4-radicals. The triplet signals derived from С 2- and С 3-radicals in pyranose cycles of cellulose exhibited higher values of αβH (3.0-3.2 mT) and lower thermal stability (up to 250 K). In radiolyzed cotton pulp, detected were ESR signals derived from formyl radicals formed upon rupture of the С 5С 6 bond in pyranose cycles. Heating up irradiated samples under О 2 was accompanied by formation of peroxide radicals. Photoinduced recombination of trapped electrons with С 1-radicals was found to proceed as a chain reaction with a kinetic length of about 25 units. Photolysis ( λ≥360 nm) of radiolyzed cellulose enhanced the disclosure of pyranose cycles and, as a result, the evolution of CO 2 by a factor of 2-2.5.

  5. Quantum dynamics of fast chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Light, J.C. [Univ. of Chicago, IL (United States)

    1993-12-01

    The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

  6. Water vapor effect on the HNO3 yield in the HO2 + NO reaction: experimental and theoretical evidence.

    Science.gov (United States)

    Butkovskaya, Nadezhda; Rayez, Marie-Thérèse; Rayez, Jean-Claude; Kukui, Alexandre; Le Bras, Georges

    2009-10-22

    The influence of water vapor on the production of nitric acid in the gas-phase HO(2) + NO reaction was determined at 298 K and 200 Torr using a high-pressure turbulent flow reactor coupled with a chemical ionization mass spectrometer. The yield of HNO(3) was found to increase linearly with the increase of water concentration reaching an enhancement factor of about 8 at [H(2)O] = 4 x 10(17) molecules cm(-3) ( approximately 50% relative humidity). A rate constant value k(1bw) = 6 x 10(-13) cm(3) molecule(-1) s(-1) was derived for the reaction involving the HO(2)xH(2)O complex: HO(2)xH(2)O + NO --> HNO(3) (1bw), assuming that the water enhancement is due to this reaction. k(1bw) is approximately 40 times higher than the rate constant of the reaction HO(2) + NO --> HNO(3) (1b), at the same temperature and pressure. The experimental findings are corroborated by density functional theory (DFT) calculations performed on the H(2)O/HO(2)/NO system. The significance of this result for atmospheric chemistry and chemical amplifier instruments is briefly discussed. An appendix containing a detailed consideration of the possible contribution from the surface reactions in our previous studies of the title reaction and in the present one is included.

  7. Development of Green and Sustainable Chemical Reactions

    DEFF Research Database (Denmark)

    Taarning, Esben

    in chapter one and two which can be helpful to know when reading the subsequent chapters. The first chapter is an introduction into the fundamentals of green and sustainable chemistry. The second chapter gives an overview of some of the most promising methods to produce value added chemicals from biomass...... and only leads to small amounts of waste formation due to the all-catalytic nature of the procedure. This chapter involves the use of transition metal catalysis as well as classic organic chemistry. In chapter four, supported gold nanoparticles are used as catalysts for the aerobic oxidation of primary......Abstract This thesis entitled Development of Green and Sustainable Chemical Reactions is divided into six chapters involving topics and projects related to green and sustainable chemistry. The chapters can be read independently, however a few concepts and some background information is introduced...

  8. Law of localization in chemical reaction networks

    CERN Document Server

    Okada, Takashi

    2016-01-01

    In living cells, chemical reactions are connected by sharing their products and substrates, and form complex networks, e.g. metabolic pathways. Here we developed a theory to predict the sensitivity, i.e. the responses of concentrations and fluxes to perturbations of enzymes, from network structure alone. Responses turn out to exhibit two characteristic patterns, $localization$ and $hierarchy$. We present a general theorem connecting sensitivity with network topology that explains these characteristic patterns. Our results imply that network topology is an origin of biological robustness. Finally, we suggest a strategy to determine real networks from experimental measurements.

  9. Chemical Reaction Dynamics in Nanoscle Environments

    Energy Technology Data Exchange (ETDEWEB)

    Evelyn M. Goldfield

    2006-09-26

    The major focus of the research in this program is the study of the behavior of molecular systems confined in nanoscale environments. The goal is to develop a theoretical framework for predicting how chemical reactions occur in nanoscale environments. To achieve this goal we have employed ab initio quantum chemistry, classical dynamics and quantum dynamics methods. Much of the research has focused on the behavior of molecules confined within single-walled carbon nanotubes (SWCNTs). We have also studied interactions of small molecules with the exterior surface of SWCNTs. Nonequilibrium molecular dynamics of interfaces of sliding surface interfaces have also been performed.

  10. Diagnostic for Plasma Enhanced Chemical Vapor Deposition and Etch Systems

    Science.gov (United States)

    Cappelli, Mark A.

    1999-01-01

    In order to meet NASA's requirements for the rapid development and validation of future generation electronic devices as well as associated materials and processes, enabling technologies ion the processing of semiconductor materials arising from understanding etch chemistries are being developed through a research collaboration between Stanford University and NASA-Ames Research Center, Although a great deal of laboratory-scale research has been performed on many of materials processing plasmas, little is known about the gas-phase and surface chemical reactions that are critical in many etch and deposition processes, and how these reactions are influenced by the variation in operating conditions. In addition, many plasma-based processes suffer from stability and reliability problems leading to a compromise in performance and a potentially increased cost for the semiconductor manufacturing industry. Such a lack of understanding has hindered the development of process models that can aid in the scaling and improvement of plasma etch and deposition systems. The research described involves the study of plasmas used in semiconductor processes. An inductively coupled plasma (ICP) source in place of the standard upper electrode assembly of the Gaseous Electronics Conference (GEC) radio-frequency (RF) Reference Cell is used to investigate the discharge characteristics and chemistries. This ICP source generates plasmas with higher electron densities (approximately 10(exp 12)/cu cm) and lower operating pressures (approximately 7 mTorr) than obtainable with the original parallel-plate version of the GEC Cell. This expanded operating regime is more relevant to new generations of industrial plasma systems being used by the microelectronics industry. The motivation for this study is to develop an understanding of the physical phenomena involved in plasma processing and to measure much needed fundamental parameters, such as gas-phase and surface reaction rates. species

  11. Fabrication of copper nanorods by low-temperature metal organic chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    ZHANG Ying; Frank Leung-Yuk Lam; HU Xijun; YAN Zifeng

    2006-01-01

    Copper nanorods have been synthesized in mesoporous SBA-15 by a low-temperature metal organic chemical vapor deposition (MOCVD)employing copper (Ⅱ) acetylacetonate, Cu(acac)2,and hydrogen as a precursor and reactant gas, respectively. The hydrogen plays an important role in chemical reduction of oganometallic precursor which enhances mass transfer in the interior of the SBA-15 porous substrate. Such copper nanostructures are of great potentials in the semiconductor due to their unusual optical, magnetic and electronic properties.In addition, it has been found that chemically modifying the substrate surface by carbon deposition is crucial to such synthesis of copper nanostructures in the interior of the SBA-15, which is able to change the surface properties of SBA-15 from hydrophilic to hydrophobic to promote the adsorption of organic cupric precursor. It has also been found that the copper nanoparticles deposited on the external surface are almost eliminated and the copper nanorods are more distinct while the product was treated with ammonia. This approach could be achieved under a mild condition: a low temperature (400℃) and vacuum (2 kPa) which is extremely milder than the conventional method. It actually sounds as a foundation which is the first time to synthesize a copper nanorod at a mild condition of a low reaction temperature and pressure.

  12. SiO{sub 2} coating of silver nanoparticles by photoinduced chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Boies, Adam M; Girshick, Steven L [Department of Mechanical Engineering, University of Minnesota, 111 Church Street SE, Minneapolis, MN 55455 (United States); Roberts, Jeffrey T [Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455 (United States); Zhang Bin; Nakamura, Toshitaka; Mochizuki, Amane, E-mail: jtrob@umn.ed, E-mail: slg@umn.ed [Nitto Denko Technical Corporation, 501 Via Del Monte, Oceanside, CA 92058 (United States)

    2009-07-22

    Gas-phase silver nanoparticles were coated with silicon dioxide (SiO{sub 2}) by photoinduced chemical vapor deposition (photo-CVD). Silver nanoparticles, produced by inert gas condensation, and a SiO{sub 2} precursor, tetraethylorthosilicate (TEOS), were exposed to vacuum ultraviolet (VUV) radiation at atmospheric pressure and varying temperatures. The VUV photons dissociate the TEOS precursor, initiating a chemical reaction that forms SiO{sub 2} coatings on the particle surfaces. Coating thicknesses were measured for a variety of operation parameters using tandem differential mobility analysis and transmission electron microscopy. The chemical composition of the particle coatings was analyzed using energy dispersive x-ray spectrometry and Fourier transform infrared spectroscopy. The highest purity films were produced at 300-400 {sup 0}C with low flow rates of additional oxygen. The photo-CVD coating technique was shown to effectively coat nanoparticles and limit core particle agglomeration at concentrations up to 10{sup 7} particles cm{sup -3}.

  13. Polymer-Silicon Flexible Structures for Fast Chemical Vapor Detection

    Science.gov (United States)

    2007-01-01

    Engineering and School of Polymer, Textile and Fiber Engineering Georgia Institute of Technology Atlanta, GA 30332 (USA) E-mail: vladimir@mse.gatech.edu Dr...induce differential stress in a bimaterial cantilever for vapor sensing.[40] However, these coatings, amongst others (such as spin-coating, and inkjet

  14. Strategies for chemical reaction searching in SciFinder

    Science.gov (United States)

    Ridley

    2000-09-01

    The bibliographic, chemical structure, and chemical reaction databases produced by Chemical Abstracts Service allow a number of possibilities for chemical reaction searching. While these same databases may be searched through the STN network, many end-users find the intuitive software interface SciFinder simpler, but there still are issues to address. Searching may be performed through keywords, chemical structures, or chemical reactions, and the answers may vary with respect to precision and comprehension. Often combinations of search options may be needed to best solve the problem. Retrosynthetic analyses are easily performed in the chemical reaction database and can give unique insights into synthetic alternatives.

  15. Molecular Dynamics Simulations of Chemical Reactions for Use in Education

    Science.gov (United States)

    Qian Xie; Tinker, Robert

    2006-01-01

    One of the simulation engines of an open-source program called the Molecular Workbench, which can simulate thermodynamics of chemical reactions, is described. This type of real-time, interactive simulation and visualization of chemical reactions at the atomic scale could help students understand the connections between chemical reaction equations…

  16. Molecular Dynamics Simulations of Chemical Reactions for Use in Education

    Science.gov (United States)

    Qian Xie; Tinker, Robert

    2006-01-01

    One of the simulation engines of an open-source program called the Molecular Workbench, which can simulate thermodynamics of chemical reactions, is described. This type of real-time, interactive simulation and visualization of chemical reactions at the atomic scale could help students understand the connections between chemical reaction equations…

  17. Potentiometric detection of chemical vapors using molecularly imprinted polymers as receptors

    Science.gov (United States)

    Liang, Rongning; Chen, Lusi; Qin, Wei

    2015-07-01

    Ion-selective electrode (ISE) based potentiometric gas sensors have shown to be promising analytical tools for detection of chemical vapors. However, such sensors are only capable of detecting those vapors which can be converted into ionic species in solution. This paper describes for the first time a polymer membrane ISE based potentiometric sensing system for sensitive and selective determination of neutral vapors in the gas phase. A molecularly imprinted polymer (MIP) is incorporated into the ISE membrane and used as the receptor for selective adsorption of the analyte vapor from the gas phase into the sensing membrane phase. An indicator ion with a structure similar to that of the vapor molecule is employed to indicate the change in the MIP binding sites in the membrane induced by the molecular recognition of the vapor. The toluene vapor is used as a model and benzoic acid is chosen as its indicator. Coupled to an apparatus manifold for preparation of vapor samples, the proposed ISE can be utilized to determine volatile toluene in the gas phase and allows potentiometric detection down to parts per million levels. This work demonstrates the possibility of developing a general sensing principle for detection of neutral vapors using ISEs.

  18. Chemical Reaction Optimization for Max Flow Problem

    Directory of Open Access Journals (Sweden)

    Reham Barham

    2016-08-01

    Full Text Available This study presents an algorithm for MaxFlow problem using "Chemical Reaction Optimization algorithm (CRO". CRO is a recently established meta-heuristics algorithm for optimization, inspired by the nature of chemical reactions. The main concern is to find the best maximum flow value at which the flow can be shipped from the source node to the sink node in a flow network without violating any capacity constraints in which the flow of each edge remains within the upper bound value of the capacity. The proposed MaxFlow-CRO algorithm is presented, analyzed asymptotically and experimental test is conducted. Asymptotic runtime is derived theoretically. The algorithm is implemented using JAVA programming language. Results show a good performance with a complexity of O(I E2, for I iterations and E edges. The number of iterations I in the algorithm, is an important factor that will affect the results obtained. As number of iterations is increased, best possible max-Flow value is obtained.

  19. Quantum theory of chemical reaction rates

    Energy Technology Data Exchange (ETDEWEB)

    Miller, W.H. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States). Chemical Sciences Div.

    1994-10-01

    If one wishes to describe a chemical reaction at the most detailed level possible, i.e., its state-to-state differential scattering cross section, then it is necessary to solve the Schroedinger equation to obtain the S-matrix as a function of total energy E and total angular momentum J, in terms of which the cross sections can be calculated as given by equation (1) in the paper. All other physically observable attributes of the reaction can be derived from the cross sections. Often, in fact, one is primarily interested in the least detailed quantity which characterizes the reaction, namely its thermal rate constant, which is obtained by integrating Eq. (1) over all scattering angles, summing over all product quantum states, and Boltzmann-averaging over all initial quantum states of reactants. With the proper weighting factors, all of these averages are conveniently contained in the cumulative reaction probability (CRP), which is defined by equation (2) and in terms of which the thermal rate constant is given by equation (3). Thus, having carried out a full state-to-state scattering calculation to obtain the S-matrix, one can obtain the CRP from Eq. (2), and then rate constant from Eq. (3), but this seems like ``overkill``; i.e., if one only wants the rate constant, it would clearly be desirable to have a theory that allows one to calculate it, or the CRP, more directly than via Eq. (2), yet also correctly, i.e., without inherent approximations. Such a theory is the subject of this paper.

  20. Si Passivation and Chemical Vapor Deposition of Silicon Nitride: Final Technical Report, March 18, 2007

    Energy Technology Data Exchange (ETDEWEB)

    Atwater, H. A.

    2007-11-01

    This report investigated chemical and physical methods for Si surface passivation for application in crystalline Si and thin Si film photovoltaic devices. Overall, our efforts during the project were focused in three areas: i) synthesis of silicon nitride thin films with high hydrogen content by hot-wire chemical vapor deposition; ii) investigation of the role of hydrogen passivation of defects in crystalline Si and Si solar cells by out diffusion from hydrogenated silicon nitride films; iii) investigation of the growth kinetics and passivation of hydrogenated polycrystalline. Silicon nitride films were grown by hot-wire chemical vapor deposition and film properties have been characterized as a function of SiH4/NH3 flow ratio. It was demonstrated that hot-wire chemical vapor deposition leads to growth of SiNx films with controllable stoichiometry and hydrogen.

  1. Industrial Scale Synthesis of Carbon Nanotubes Via Fluidized Bed Chemical Vapor Deposition: A Senior Design Project

    Science.gov (United States)

    Smith, York R.; Fuchs, Alan; Meyyappan, M.

    2010-01-01

    Senior year chemical engineering students designed a process to produce 10 000 tonnes per annum of single wall carbon nanotubes (SWNT) and also conducted bench-top experiments to synthesize SWNTs via fluidized bed chemical vapor deposition techniques. This was an excellent pedagogical experience because it related to the type of real world design…

  2. A mathematical model and simulation results of plasma enhanced chemical vapor deposition of silicon nitride films

    NARCIS (Netherlands)

    Konakov, S.A.; Krzhizhanovskaya, V.V.

    2015-01-01

    We developed a mathematical model of Plasma Enhanced Chemical Vapor Deposition (PECVD) of silicon nitride thin films from SiH4-NH3-N2-Ar mixture, an important application in modern materials science. Our multiphysics model describes gas dynamics, chemical physics, plasma physics and electrodynamics.

  3. An Investigation of Solid-State Amidization and Imidization Reactions in Vapor Deposited Poly (amic acid)

    Energy Technology Data Exchange (ETDEWEB)

    Anthamatten, M; Letts, S A; Day, K; Cook, R C; Gies, A P; Hamilton, T P; Nonidez, W K

    2004-06-28

    The condensation polymerization reaction of 4,4'-oxydianiline (ODA) with pyromellitic dianhydride (PMDA) to form poly(amic acid) and the subsequent imidization reaction to form polyimide were investigated for films prepared using vapor deposition polymerization techniques. Fourier-transform infrared spectroscopy (FT-IR), thermal analysis, and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) of films at different temperatures indicate that additional solid-state polymerization occurs prior to imidization reactions. Experiments reveal that, upon vapor deposition, poly(amic acid) oligomers form that have a number-average molecular weight of about 1500 Daltons. Between 100 - 130 C these chains undergo additional condensation reaction to form slightly higher molecular weight oligomers. Calorimetry measurements show that this reaction is exothermic ({Delta}H {approx} -30 J/g) with an activation energy of about 120 kJ/mol. Experimental reaction enthalpies are compared to results from ab initio molecular modeling calculations to estimate the number of amide groups formed. At higher temperatures (150 - 300 C) imidization of amide linkages occurs as an endothermic reaction ({Delta}H {approx} +120 J/g) with an activation energy of about 130 kJ/mol. Solid-state kinetics were found to depend on reaction conversion as well as the processing conditions used to deposit films.

  4. Improving source efficiency for aluminum nitride grown by metal organic chemical vapor deposition

    Science.gov (United States)

    Foronda, Humberto M.; Laurent, Matthew A.; Yonkee, Benjanim; Keller, Stacia; DenBaars, Steven P.; Speck, James S.

    2016-08-01

    Parasitic pre-reactions are known to play a role in the growth of aluminum nitride (AlN) via metal organic chemical vapor deposition, where they can deplete precursor molecules before reaching the substrate, leading to poor growth efficiency. Studies have shown that reducing the growth pressure and growth temperature results in improved growth efficiency of AlN; however, superior crystal quality and reduced impurity incorporation are generally best obtained when growing at high temperatures. This study shows that, with proper alkyl source dilution, parasitic pre-reactions can be suppressed while maintaining high growth temperatures. The results show an 18× increase in growth rate and efficiency of AlN films: from 0.04 μm h-1 to 0.73 μm h-1, and 26 μm mol-1 to 502 μm mol-1, respectively; under constant TMAl flow and a small change in total gas flow. This results in 6.8% of Al atoms from the injected TMAl being utilized for AlN layer growth for this reactor configuration. This is better than the standard GaN growth, where 6.0% of the Ga atoms injected from TMGa are utilized for GaN growth.

  5. Kinetics of diamond-like film growth using filament-assisted chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Gorsuch, G.; Jin, Y.; Ingle, N.K.; Mountziaris, T.J.; Yu, W.Y.; Petrou, A. [State Univ. of New York, Buffalo, NY (United States)

    1995-08-01

    A detailed kinetic model of diamond-like film growth from methane diluted in hydrogen using low-pressure, filament-assisted chemical vapor deposition (FACVD) has been developed. The model includes both gas-phase and surface reactions. The surface kinetics include adsorption of CH{sub 3}{center_dot} and H{center_dot}, abstraction reactions by gas phase radicals, desorption, and two pathways for diamond (sp{sup 3}) and graphitic carbon (sp{sup 2}) growth. It is postulated that adsorbed CH{sub 2}{center_dot} species are the major film precursors. The proposed kinetic model was incorporated into a transport model describing flow, heat and mass transfer in stagnation flow FACVD reactors. Diamond-like films were deposited on preceded Si substrates in such a reactor as a pressure of 26 Torr, inlet gas composition ranging from 0.5% to 1.5% methane in hydrogen and substrate temperatures ranging from 600 to 950 C. The best films were obtained at low methane concentrations and substrate temperature of 700 C. The films were characterized using Scanning Electron Microscopy (SEM) and Raman spectroscopy. Observations from their experiments and growth rates, compositions and stable species distributions in the gas phase. It is the first complete model of FACVD that includes gas-phase and surface kinetics coupled with transport phenomena.

  6. Solving moment hierarchies for chemical reaction networks

    Science.gov (United States)

    Krishnamurthy, Supriya; Smith, Eric

    2017-10-01

    The study of chemical reaction networks (CRN’s) is a very active field. Earlier well-known results (Feinberg 1987 Chem. Enc. Sci. 42 2229, Anderson et al 2010 Bull. Math. Biol. 72 1947) identify a topological quantity called deficiency, for any CRN, which, when exactly equal to zero, leads to a unique factorized steady-state for these networks. No results exist however for the steady states of non-zero-deficiency networks. In this paper, we show how to write the full moment-hierarchy for any non-zero-deficiency CRN obeying mass-action kinetics, in terms of equations for the factorial moments. Using these, we can recursively predict values for lower moments from higher moments, reversing the procedure usually used to solve moment hierarchies. We show, for non-trivial examples, that in this manner we can predict any moment of interest, for CRN’s with non-zero deficiency and non-factorizable steady states.

  7. Gas temperature measurements inside a hot wall chemical vapor synthesis reactor.

    Science.gov (United States)

    Notthoff, Christian; Schilling, Carolin; Winterer, Markus

    2012-11-01

    One key but complex parameter in the chemical vapor synthesis (CVS) of nanoparticles is the time temperature profile of the gas phase, which determines particle characteristics such as size (distribution), morphology, microstructure, crystal, and local structure. Relevant for the CVS process and for the corresponding particle characteristics is, however, not the T(t)-profile generated by an external energy source such as a hot wall or microwave reactor but the temperature of the gas carrying reactants and products (particles). Due to a complex feedback of the thermodynamic and chemical processes in the reaction volume with the external energy source, it is very difficult to predict the real gas phase temperature field from the externally applied T(t)-profile. Therefore, a measurement technique capable to determine the temperature distribution of the gas phase under process conditions is needed. In this contribution, we demonstrate with three proof of principle experiments the use of laser induced fluorescence thermometry to investigate the CVS process under realistic conditions.

  8. Plasma Enhanced Chemical Vapor Deposition Nanocrystalline Tungsten Carbide Thin Film and Its Electro-catalytic Activity

    Institute of Scientific and Technical Information of China (English)

    Huajun ZHENG; Chunan MA; Jianguo HUANG; Guohua LI

    2005-01-01

    Nanocrystalline tungsten carbide thin films were fabricated on graphite substrates by plasma enhanced chemical vapor deposition (PECVD) at H2 and Ar atmosphere, using WF6 and CH4 as precursors. The crystal phase, structure and chemical components of the films were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive spectrometer (EDS), respectively. The results show that the film prepared at CH4/WF6concentration ratio of 20 and at 800℃ is composed of spherical particles with a diameter of 20~35 nm. Electrochemical investigations show that the electrochemical real surface area of electrode of the film is large, and the electrode of the film exhibits higher electro-catalytic activity in the reaction of methanol oxidation. The designated constant current of the film catalyst is 123.6 mA/cm2 in the mixture solution of H2SO4 and CH3OH at the concentration of 0.5 and 2.0 mol/L at 70℃, and the designated constant potential is only 0.306 V (vs SCE).

  9. Organo-Functionalization of Silicon Nanocrystals Synthesized by Inductively Coupled Plasma Chemical Vapor Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Don-Sung; Choe, Dong-Hoe; Jeong, Hyun-Dam [Chonnam National University, Gwangju (Korea, Republic of); Yoo, Seung-Wan; Kim, Jung-Hyung [Korea Research Institute of Standards and Science, Daejeon (Korea, Republic of)

    2016-05-15

    Octadecyl-terminated silicon nanocrystals (ODE-Si NCs) are obtained via a surface-initiated thermal hydrosilylation reaction on hydride-terminated Si NCs (H-Si NCs). Pristine Si NCs were synthesized at the gram scale by using inductively coupled plasma chemical vapor deposition (ICP-CVD) . The H-Si NCs were produced through a chemical etching process with hydrofluoric acid (HF), ethanol (EtOH), and distilled water (d-H{sub 2}O). The results obtained from X-ray diffraction (XRD) and field emission scanning electron microscopy (FE-SEM) indicate that the synthesized Si NCs obtained via ICP-CVD have diamond cubic-structured silicon with a grain size of 10 nm and a densely packed Si NC array consisting of individual NCs. Organo-functionalized Si NCs, i.e., ODE-Si NCs, are well soluble in organic solvent whereas pristine Si NCs synthesized through ICP-CVD are not. The surface chemistry of the ODE-Si NCs was confirmed via Fourier transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance spectroscopy ({sup 1}H-NMR), and field emission transmission electron microscopy (FE-TEM). Thereby, these newly synthesized and scalable organo-functionalized Si NCs are applicable as raw materials for practical use in devices by tuning the surface chemistry with various capping molecules.

  10. Gas temperature measurements inside a hot wall chemical vapor synthesis reactor

    Science.gov (United States)

    Notthoff, Christian; Schilling, Carolin; Winterer, Markus

    2012-11-01

    One key but complex parameter in the chemical vapor synthesis (CVS) of nanoparticles is the time temperature profile of the gas phase, which determines particle characteristics such as size (distribution), morphology, microstructure, crystal, and local structure. Relevant for the CVS process and for the corresponding particle characteristics is, however, not the T(t)-profile generated by an external energy source such as a hot wall or microwave reactor but the temperature of the gas carrying reactants and products (particles). Due to a complex feedback of the thermodynamic and chemical processes in the reaction volume with the external energy source, it is very difficult to predict the real gas phase temperature field from the externally applied T(t)-profile. Therefore, a measurement technique capable to determine the temperature distribution of the gas phase under process conditions is needed. In this contribution, we demonstrate with three proof of principle experiments the use of laser induced fluorescence thermometry to investigate the CVS process under realistic conditions.

  11. Heat and Mass Transfer during Chemical Vapor Deposition on the Particle Surface Subjected to Nanosecond Laser Heating

    CERN Document Server

    Peng, Quan; He, Yaling; Mao, Yijin

    2016-01-01

    A thermal model of chemical vapor deposition of titanium nitride (TiN) on the spherical particle surface under irradiation by a nanosecond laser pulse is presented in this paper. Heat and mass transfer on a single spherical metal powder particle surface subjected to temporal Gaussian heat flux is investigated analytically. The chemical reaction on the particle surface and the mass transfer in the gas phase are also considered. The surface temperature, thermal penetration depth, and deposited film thickness under different laser fluence, pulse width, initial particle temperature, and particle radius are investigated. The effect of total pressure in the reaction chamber on deposition rate is studied as well. The particle-level model presented in this paper is an important step toward development of multiscale model of LCVI.

  12. Porous wall hollow glass microsphere as an optical microresonator for chemical vapor detection

    Science.gov (United States)

    Wang, Hanzheng; Yuan, Lei; Kim, Cheol-Woon; Pienkowski, Edward; Xiao, Hai

    2012-02-01

    Optical microresonators have been proven effective for developing sensitive chemical and biological sensors by monitoring the changes in refractive index or mass near the resonator surface. The rotationally symmetric structures support high quality (Q) whispering gallery modes (WGMs) that interact with the local environment through the evanescent field. The long photon lifetime of the high-Q resonator (thus the long light-material interaction path) is the key reason that a microresonator can achieve very high sensitivity in detection. In this paper, we present our recent research on using porous wall hollow glass microsphere (PW-HGM) as an optical microresonator for chemical vapor detection. The diameter of the PW-HGM ranges from 10μm to 100μm. The wall thickness is about 2μm and the pore size is about 20nm. The Q-factors and free spectrum ranges (FSR) of PW-HGMs were measured by coupling light into the PW-HGM using a single mode fiber taper. Various types of chemical vapors were used to characterize the PW-HGM resonator. The resonant wavelength shift was measured as a function of vapor concentration. Comparisons between a PW-HGM and a solid glass microsphere indicated that a PW-HGM can effectively adsorb vapor molecules into its nanosized pores, providing a direct and long light-material interaction path for significant sensitivity enhancement for chemical vapor detection.

  13. Regimes of chemical reaction waves initiated by nonuniform initial conditions for detailed chemical reaction models.

    Science.gov (United States)

    Liberman, M A; Kiverin, A D; Ivanov, M F

    2012-05-01

    Regimes of chemical reaction wave propagation initiated by initial temperature nonuniformity in gaseous mixtures, whose chemistry is governed by chain-branching kinetics, are studied using a multispecies transport model and a detailed chemical model. Possible regimes of reaction wave propagation are identified for stoichiometric hydrogen-oxygen and hydrogen-air mixtures in a wide range of initial pressures and temperature levels, depending on the initial non-uniformity steepness. The limits of the regimes of reaction wave propagation depend upon the values of the spontaneous wave speed and the characteristic velocities of the problem. It is shown that one-step kinetics cannot reproduce either quantitative neither qualitative features of the ignition process in real gaseous mixtures because the difference between the induction time and the time when the exothermic reaction begins significantly affects the ignition, evolution, and coupling of the spontaneous reaction wave and the pressure wave, especially at lower temperatures. We show that all the regimes initiated by the temperature gradient occur for much shallower temperature gradients than predicted by a one-step model. The difference is very large for lower initial pressures and for slowly reacting mixtures. In this way the paper provides an answer to questions, important in practice, about the ignition energy, its distribution, and the scale of the initial nonuniformity required for ignition in one or another regime of combustion wave propagation.

  14. Synthesis of carbon nanotubes using the cobalt nanocatalyst by thermal chemical vapor deposition technique

    Energy Technology Data Exchange (ETDEWEB)

    Madani, S.S. [Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Zare, K. [Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Department of Chemistry, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Ghoranneviss, M. [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Salar Elahi, A., E-mail: Salari_phy@yahoo.com [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

    2015-11-05

    The three main synthesis methods of Carbon nanotubes (CNTs) are the arc discharge, the laser ablation and the chemical vapour deposition (CVD) with a special regard to the latter one. CNTs were produced on a silicon wafer by Thermal Chemical Vapor Deposition (TCVD) using acetylene as a carbon source, cobalt as a catalyst and ammonia as a reactive gas. The DC-sputtering system was used to prepare cobalt thin films on Si substrates. A series of experiments was carried out to investigate the effects of reaction temperature and deposition time on the synthesis of the nanotubes. The deposition time was selected as 15 and 25 min for all growth temperatures. Energy Dispersive X-ray (EDX) measurements were used to investigate the elemental composition of the Co nanocatalyst deposited on Si substrates. Atomic Force Microscopy (AFM) was used to characterize the surface topography of the Co nanocatalyst deposited on Si substrates. The as-grown CNTs were characterized under Field Emission Scanning Electron Microscopy (FESEM) to study the morphological properties of CNTs. Also, the grown CNTs have been investigated by High Resolution Transmission Electron Microscopy (HRTEM) and Raman spectroscopy. The results demonstrated that increasing the temperature leads to increasing the diameter of CNTs. The ideal reaction temperature was 850 °C and the deposition time was 15 min. - Graphical abstract: FESEM images of CNTs grown on the cobalt catalyst at growth temperatures of (a) 850 °C, (b) 900 °C, (c) 950 °C and (d) 1000 °C during the deposition time of 15 min. - Highlights: • Carbon nanotubes (CNTs) were produced on a silicon wafer by TCVD technique. • EDX and AFM were used to investigate the elemental composition and surface topography. • FESEM was used to study the morphological properties of CNTs. • The grown CNTs have been investigated by HRTEM and Raman spectroscopy.

  15. Assessment and control of chemical risk from organic vapors for attendants in a gas station

    Directory of Open Access Journals (Sweden)

    Stephanie Ehmig Santillán

    2015-12-01

    Full Text Available This research comprises monitoring, assessment and recommendations for chemical risk originating from organic vapors (benzene, toluene and xylene of fuel (super and extra gasoline to which attendants at a gas station are exposed. Given the concentration measured of organic vapors (benzene, toluene and xylene the chemical risk to which attendants are exposed in the supply area is acceptable. Control measures are recommended to ensure healthy working conditions for gas station attendants and also to avoid occurrence of occupational diseases in the medium or long term

  16. Spontaneous oscillations and pattern formation during chemical vapor deposition of metastable InN.

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, F.; Munkholm, A.; Wang, R.-V.; Streiffer, S. K.; Thompson, C.; Fuoss, P. H.; Latifi, K.; Elder, K. R.; Stephenson, G. B.; Philips Lumileds Lighting Co.; Northern Illinois Univ.; Oakland Univ.; Ohio Univ.; Intel Corp.

    2008-01-01

    We report observations of self-sustaining spatiotemporal chemical oscillations during metal-organic chemical vapor deposition of InN onto GaN. Under constant supply of vapor precursors trimethylindium and NH{sub 3}, the condensed-phase cycles between crystalline islands of InN and elemental In droplets. Propagating fronts between regions of InN and In occur with linear, circular, and spiral geometries. The results are described by a model in which the nitrogen activity produced by surface-catalyzed NH{sub 3} decomposition varies with the exposed surface areas of GaN, InN, and In.

  17. Spontaneous oscillations and waves during chemical vapor deposition of InN.

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, F.; Munkholm, A.; Wang, R.-V.; Streiffer, S. K.; Thompson, C.; Fuoss, P. H.; Latifi, K.; Elder, K. R.; Stephenson, G. B.; Philips Lumileds Lighting Co.; Northern Illinois Univ.; Oakland Univ.

    2008-08-22

    We report observations of self-sustaining spatiotemporal chemical oscillations during metal-organic chemical vapor deposition of InN onto GaN. Under constant supply of vapor precursors trimethylindium and NH{sub 3}, the condensed-phase cycles between crystalline islands of InN and elemental In droplets. Propagating fronts between regions of InN and In occur with linear, circular, and spiral geometries. The results are described by a model in which the nitrogen activity produced by surface-catalyzed NH{sub 3} decomposition varies with the exposed surface areas of GaN, InN, and In.

  18. Half-sandwich cobalt complexes in the metal-organic chemical vapor deposition process

    Energy Technology Data Exchange (ETDEWEB)

    Georgi, Colin [Technische Universität Chemnitz, Faculty of Natural Science, Institute of Chemistry, Inorganic Chemistry, Chemnitz 09107 (Germany); Hapke, Marko; Thiel, Indre [Leibniz-Institut für Katalyse e.V. an der Universität Rostock (LIKAT), Albert-Einstein-Straße 29a, Rostock 18059 (Germany); Hildebrandt, Alexander [Technische Universität Chemnitz, Faculty of Natural Science, Institute of Chemistry, Inorganic Chemistry, Chemnitz 09107 (Germany); Waechtler, Thomas; Schulz, Stefan E. [Fraunhofer Institute of Electronic Nano Systems (ENAS), Technologie-Campus 3, Chemnitz 09126 (Germany); Technische Universität Chemnitz, Center for Microtechnologies (ZfM), Chemnitz 09107 (Germany); Lang, Heinrich, E-mail: heinrich.lang@chemie.tu-chemnitz.de [Technische Universität Chemnitz, Faculty of Natural Science, Institute of Chemistry, Inorganic Chemistry, Chemnitz 09107 (Germany)

    2015-03-02

    A series of cobalt half-sandwich complexes of type [Co(η{sup 5}-C{sub 5}H{sub 5})(L)(L′)] (1: L, L′ = 1,5-hexadiene; 2: L = P(OEt){sub 3}, L′ = H{sub 2}C=CHSiMe{sub 3}; 3: L = L′ = P(OEt){sub 3}) has been studied regarding their physical properties such as the vapor pressure, decomposition temperature and applicability within the metal-organic chemical vapor deposition (MOCVD) process, with a focus of the influence of the phosphite ligands. It could be shown that an increasing number of P(OEt){sub 3} ligands increases the vapor pressure and thermal stability of the respective organometallic compound. Complex 3 appeared to be a promising MOCVD precursor with a high vapor pressure and hence was deposited onto Si/SiO{sub 2} (100 nm) substrates. The resulting reflective layer is closed, dense and homogeneous, with a slightly granulated surface morphology. X-ray photoelectron spectroscopy (XPS) studies demonstrated the formation of metallic cobalt, cobalt phosphate, cobalt oxide and cobalt carbide. - Highlights: • Thermal studies and vapor pressure measurements of cobalt half-sandwich complexes was carried out. • Chemical vapor deposition with cobalt half-sandwich complexes is reported. • The use of Co-phosphites results in significant phosphorous-doped metallic layers.

  19. Ti-doped hydrogenated diamond like carbon coating deposited by hybrid physical vapor deposition and plasma enhanced chemical vapor deposition

    Science.gov (United States)

    Lee, Na Rae; Sle Jun, Yee; Moon, Kyoung Il; Sunyong Lee, Caroline

    2017-03-01

    Diamond-like carbon films containing titanium and hydrogen (Ti-doped DLC:H) were synthesized using a hybrid technique based on physical vapor deposition (PVD) and plasma enhanced chemical vapor deposition (PECVD). The film was deposited under a mixture of argon (Ar) and acetylene gas (C2H2). The amount of Ti in the Ti-doped DLC:H film was controlled by varying the DC power of the Ti sputtering target ranging from 0 to 240 W. The composition, microstructure, mechanical and chemical properties of Ti-doped DLC:H films with varying Ti concentrations, were investigated using Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), nano indentation, a ball-on-disk tribometer, a four-point probe system and dynamic anodic testing. As a result, the optimum composition of Ti in Ti-doped DLC:H film using our hybrid method was found to be a Ti content of 18 at. %, having superior electrical conductivity and high corrosion resistance, suitable for bipolar plates. Its hardness value was measured to be 25.6 GPa with a low friction factor.

  20. Plasmon-driven sequential chemical reactions in an aqueous environment.

    Science.gov (United States)

    Zhang, Xin; Wang, Peijie; Zhang, Zhenglong; Fang, Yurui; Sun, Mengtao

    2014-06-24

    Plasmon-driven sequential chemical reactions were successfully realized in an aqueous environment. In an electrochemical environment, sequential chemical reactions were driven by an applied potential and laser irradiation. Furthermore, the rate of the chemical reaction was controlled via pH, which provides indirect evidence that the hot electrons generated from plasmon decay play an important role in plasmon-driven chemical reactions. In acidic conditions, the hot electrons were captured by the abundant H(+) in the aqueous environment, which prevented the chemical reaction. The developed plasmon-driven chemical reactions in an aqueous environment will significantly expand the applications of plasmon chemistry and may provide a promising avenue for green chemistry using plasmon catalysis in aqueous environments under irradiation by sunlight.

  1. Method of plasma enhanced chemical vapor deposition of diamond using methanol-based solutions

    Science.gov (United States)

    Tzeng, Yonhua (Inventor)

    2009-01-01

    Briefly described, methods of forming diamond are described. A representative method, among others, includes: providing a substrate in a reaction chamber in a non-magnetic-field microwave plasma system; introducing, in the absence of a gas stream, a liquid precursor substantially free of water and containing methanol and at least one carbon and oxygen containing compound having a carbon to oxygen ratio greater than one, into an inlet of the reaction chamber; vaporizing the liquid precursor; and subjecting the vaporized precursor, in the absence of a carrier gas and in the absence in a reactive gas, to a plasma under conditions effective to disassociate the vaporized precursor and promote diamond growth on the substrate in a pressure range from about 70 to 130 Torr.

  2. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

    Science.gov (United States)

    Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

    2014-03-11

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

  3. Evaluation of Chemical Warfare Agent Percutaneous Vapor Toxicity: Derivation of Toxicity Guidelines for Assessing Chemical Protective Ensembles.

    Energy Technology Data Exchange (ETDEWEB)

    Watson, A.P.

    2003-07-24

    Percutaneous vapor toxicity guidelines are provided for assessment and selection of chemical protective ensembles (CPEs) to be used by civilian and military first responders operating in a chemical warfare agent vapor environment. The agents evaluated include the G-series and VX nerve agents, the vesicant sulfur mustard (agent HD) and, to a lesser extent, the vesicant Lewisite (agent L). The focus of this evaluation is percutaneous vapor permeation of CPEs and the resulting skin absorption, as inhalation and ocular exposures are assumed to be largely eliminated through use of SCBA and full-face protective masks. Selection of appropriately protective CPE designs and materials incorporates a variety of test parameters to ensure operability, practicality, and adequacy. One aspect of adequacy assessment should be based on systems tests, which focus on effective protection of the most vulnerable body regions (e.g., the groin area), as identified in this analysis. The toxicity range of agent-specific cumulative exposures (Cts) derived in this analysis can be used as decision guidelines for CPE acceptance, in conjunction with weighting consideration towards more susceptible body regions. This toxicity range is bounded by the percutaneous vapor estimated minimal effect (EME{sub pv}) Ct (as the lower end) and the 1% population threshold effect (ECt{sub 01}) estimate. Assumptions of exposure duration used in CPE certification should consider that each agent-specific percutaneous vapor cumulative exposure Ct for a given endpoint is a constant for exposure durations between 30 min and 2 hours.

  4. Flows and chemical reactions in an electromagnetic field

    CERN Document Server

    Prud'homme, Roger

    2014-01-01

    This book - a sequel of previous publications 'Flows and Chemical Reactions', 'Chemical Reactions Flows in Homogeneous Mixtures' and 'Chemical Reactions and Flows in Heterogeneous Mixtures' - is devoted to flows with chemical reactions in the electromagnetic field. The first part, entitled basic equations, consists of four chapters. The first chapter provides an overview of the equations of electromagnetism in Minkowski spacetime. This presentation is extended to balance equations, first in homogeneous media unpolarized in the second chapter and homogeneous fluid medium polarized in the thir

  5. Silicon epitaxy using tetrasilane at low temperatures in ultra-high vacuum chemical vapor deposition

    Science.gov (United States)

    Hazbun, Ramsey; Hart, John; Hickey, Ryan; Ghosh, Ayana; Fernando, Nalin; Zollner, Stefan; Adam, Thomas N.; Kolodzey, James

    2016-06-01

    The deposition of silicon using tetrasilane as a vapor precursor is described for an ultra-high vacuum chemical vapor deposition tool. The growth rates and morphology of the Si epitaxial layers over a range of temperatures and pressures are presented. The layers were characterized using transmission electron microscopy, x-ray diffraction, spectroscopic ellipsometry, Atomic Force Microscopy, and secondary ion mass spectrometry. Based on this characterization, high quality single crystal silicon epitaxy was observed. Tetrasilane was found to produce higher growth rates relative to lower order silanes, with the ability to deposit crystalline Si at low temperatures (T=400 °C), with significant amorphous growth and reactivity measured as low as 325 °C, indicating the suitability of tetrasilane for low temperature chemical vapor deposition such as for SiGeSn alloys.

  6. Physico-chemical mechanism for the vapors sensitivity of photoluminescent InP quantum dots

    Science.gov (United States)

    Prosposito, P.; De Angelis, R.; De Matteis, F.; Hatami, F.; Masselink, W. T.; Zhang, H.; Casalboni, M.

    2016-03-01

    InP/InGaP surface quantum dots are interesting materials for optical chemical sensors since they present an intense emission at room temperature, whose intensity changes rapidly and reversibly depending on the composition of the environmental atmosphere. We present here their emission properties by time resolved photoluminescence spectroscopy investigation and we discuss the physico-chemical mechanism behind their sensitivity to the surrounding atmosphere. Photoluminescence transients in inert atmosphere (N2) and in solvent vapours of methanol, clorophorm, acetone and water were measured. The presence of vapors of clorophorm, acetone and water showed a very weak effect on the transient times, while an increase of up to 15% of the decay time was observed for methanol vapour exposure. On the basis of the vapor molecule nature (polarity, proticity, steric hindrance, etc.) and of the interaction of the vapor molecules with the quantum dots surface a sensing mechanism involving quantum dots non-radiative surface states is proposed.

  7. Graphene Coating of Silicon Nanoparticles with CO2 -Enhanced Chemical Vapor Deposition.

    Science.gov (United States)

    Son, In Hyuk; Park, Jong Hwan; Kwon, Soonchul; Choi, Jang Wook; Rümmeli, Mark H

    2016-02-03

    Understanding the growth of graphene over Si species is becoming ever more important as the huge potential for the combination of these two materials becomes more apparent, not only for device fabrication but also in energy applications, particularly in Li-ion batteries. Thus, the drive for the direct fabrication of graphene over Si is crucial because indirect approaches, by their very nature, require processing steps that, in general, contaminate, damage, and are costly. In this work, the direct chemical vapor deposition growth of few-layer graphene over Si nanoparticles is systematically explored through experiment and theory with the use of a reducer, H2 or the use of a mild oxidant, CO2 combined with CH4 . Unlike the case of CH4 , with the use of CO2 as a mild oxidant in the reaction, the graphene layers form neatly over the surface and encapsulate the Si particles. SiC formation is also prevented. These structures show exceptionally good electrochemical performance as high capacity anodes for lithium-ion batteries. Density functional theory studies show the presence of CO2 not only prevents SiC formation but helps enhance the catalytic activity of the particles by maintaining an SiOx surface. In addition, CO2 can enhance graphitization.

  8. Exploring metalorganic chemical vapor deposition of Si-alloyed Al2O3 dielectrics using disilane

    Science.gov (United States)

    Chan, Silvia H.; Keller, Stacia; Koksaldi, Onur S.; Gupta, Chirag; DenBaars, Steven P.; Mishra, Umesh K.

    2017-04-01

    The alloying of Al2O3 films with Si is a promising route to improve gate dielectric properties in Si- and wide-bandgap- based MOS devices. Here we present a comprehensive investigation of alloyed film growth by metalorganic chemical vapor deposition (MOCVD) using trimethylaluminum, disilane, and oxygen precursors over a variety of temperature and flow conditions. Binary growth rates of Al2O3 and SiO2 were evaluated to explain the aggregate growth kinetics of Si-alloyed Al2O3 films, and refractive indices were used to monitor Si incorporation efficiencies. The temperature dependence of the reaction rate of disilane with oxygen was found to be similar to that of trimethylaluminum and oxygen, leading to well-behaved deposition behavior in the kinetic and mass-transport controlled growth regimes. Compositional predictability and stability was achieved over a wider growth space with disilane-based growths as compared to previous work, which used silane as the Si precursor instead. In situ (Al,Si)O/n-GaN MOS gate stacks were grown and showed increasing reduction of net positive fixed charges with higher Si composition.

  9. Layer-selective synthesis of bilayer graphene via chemical vapor deposition

    Science.gov (United States)

    Yang, Ning; Choi, Kyoungjun; Robertson, John; Park, Hyung Gyu

    2017-09-01

    A controlled synthesis of high-quality AB-stacked bilayer graphene by chemical vapor deposition demands a detailed understanding of the mechanism and kinetics. By decoupling the growth of the two layers via a growth-and-regrowth scheme, we report the kinetics and termination mechanisms of the bilayer graphene growth on copper. We observe, for the first time, that the secondary layer growth follows Gompertzian kinetics. Our observations affirm the postulate of a time-variant transition from a mass-transport-limited to a reaction-limited regimes and identify the mechanistic disparity between the monolayer growth and the secondary-layer expansion underneath the monolayer cover. It is the continuous carbon supply that drives the expansion of the graphene secondary layer, rather than the initially captured carbon amount, suggesting an essential role of the surface diffusion of reactant adsorbates in the interspace between the top graphene layer and the underneath copper surface. We anticipate that the layer selectivity of the growth relies on the entrance energetics of the adsorbed reactants to the graphene-copper interspace across the primary-layer edge, which could be engineered by tailoring the edge termination state. The temperature-reliant saturation area of the secondary-layer expansion is understood as a result of competitive attachment of carbon and hydrogen adatoms to the secondary-layer graphene edge.

  10. Preparation and characterization of boron nitride coatings on carbon fibers from borazine by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Li Junsheng, E-mail: charlesljs@163.com [State Key Laboratory of Advanced Ceramic Fibers and Composites, College of Aerospace and Materials Engineering, National University of Defense Technology, Changsha, 410073 (China); Zhang Changrui; Li Bin [State Key Laboratory of Advanced Ceramic Fibers and Composites, College of Aerospace and Materials Engineering, National University of Defense Technology, Changsha, 410073 (China)

    2011-06-15

    Boron nitride (BN) coatings were deposited on carbon fibers by chemical vapor deposition (CVD) using borazine as single source precursor. The deposited coatings were characterized by scanning electron microscopy (SEM), Auger electron spectroscopy (AES), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. The effect of temperatures on growth kinetics, morphology, composition and structure of the coatings was investigated. In the low temperature range of 900 deg. C-1000 deg. C, the growth rate increased with increasing temperature complying with Arrhenius law, and an apparent active energy of 72 kJ/mol was calculated. The coating surface was smooth and compact, and the coatings uniformly deposited on individual fibers of carbon fiber bundles. The growth was controlled by surface reaction. At 1000 deg. C, the deposition rate reached a maximum (2.5 {mu}m/h). At the same time, the limiting step of the growth translated to be mass-transportation. Above 1100 deg. C, the growth rate decreased drastically due to the occurrence of gas-phase nucleation. Moreover, the coating surface became loose and rough. Composition and structure examinations revealed that stoichiometric BN coatings with turbostratic structure were obtained below 1000 deg. C, while hexagonal BN coatings were deposited above 1100 deg. C. A penetration of carbon element from the fibers to the coatings was observed.

  11. Control of nanoparticle agglomeration through variation of the time-temperature profile in chemical vapor synthesis

    Science.gov (United States)

    Djenadic, Ruzica; Winterer, Markus

    2017-02-01

    The influence of the time-temperature history on the characteristics of nanoparticles such as size, degree of agglomeration, or crystallinity is investigated for chemical vapor synthesis (CVS). A simple reaction-coagulation-sintering model is used to describe the CVS process, and the results of the model are compared to experimental data. Nanocrystalline titania is used as model material. Titania nanoparticles are generated from titanium-tetraisopropoxide (TTIP) in a hot-wall reactor. Pure anatase particles and mixtures of anatase, rutile (up to 11 vol.%), and brookite (up to 29 vol.%) with primary particle sizes from 1.7 nm to 10.5 nm and agglomerate particle sizes from 24.3 nm to 55.6 nm are formed depending on the particle time-temperature history. An inductively heated furnace with variable inductor geometry is used as a novel system to control the time-temperature profile in the reactor externally covering a large wall temperature range from 873 K to 2023 K. An appropriate choice of inductor geometry, i.e. time-temperature profile, can significantly reduce the degree of agglomeration. Other particle characteristics such as crystallinity are also substantially influenced by the time-temperature profile.

  12. High-pressure catalytic chemical vapor deposition of ferromagnetic ruthenium-containing carbon nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Khavrus, Vyacheslav O., E-mail: V.Khavrus@ifw-dresden.de; Ibrahim, E. M. M.; Bachmatiuk, Alicja; Ruemmeli, Mark H.; Wolter, A. U. B.; Hampel, Silke; Leonhardt, Albrecht [IFW Dresden (Germany)

    2012-06-15

    We report on the high-pressure catalytic chemical vapor deposition (CCVD) of ruthenium nanoparticles (NPs) and single-walled carbon nanotubes (SWCNTs) by means of gas-phase decomposition of acetonitrile and ruthenocene in a tubular quartz flow reactor at 950 Degree-Sign C and at elevated pressures (between 2 and 8 bar). The deposited material consists of Ru metal cores with sizes ranging between 1 and 3 nm surrounded by a carbon matrix. The high-pressure CCVD seems to be an effective route to obtain composite materials containing metallic NPs, Ru in this work, inside a nanostructured carbon matrix protecting them from oxidation in ambient air. We find that in contradiction to the weak paramagnetic properties characterizing bulk ruthenium, the synthesized samples are ferromagnetic as predicted for nanosized particles of nonmagnetic materials. At low pressure, the very small ruthenium catalyst particles are able to catalyze growth of SWCNTs. Their yield decreases with increasing reaction pressure. Transmission electron microscopy, selected area energy-dispersive X-ray analysis, Raman spectroscopy, and magnetic measurements were used to analyze and confirm properties of the synthesized NPs and nanotubes. A discussion on the growth mechanism of the Ru-containing nanostructures is presented.

  13. Effect of transition metal salts on the initiated chemical vapor deposition of polymer thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kwong, Philip; Seidel, Scott; Gupta, Malancha, E-mail: malanchg@usc.edu [Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, 925 Bloom Walk, Los Angeles, California 90089 (United States)

    2015-05-15

    In this work, the effect of transition metal salts on the initiated chemical vapor deposition of polymer thin films was studied using x-ray photoelectron spectroscopy. The polymerizations of 4-vinyl pyridine and 1H,1H,2H,2H-perfluorodecyl acrylate were studied using copper(II) chloride (CuCl{sub 2}) and iron(III) chloride (FeCl{sub 3}) as the transition metal salts. It was found that the surface coverages of both poly(4-vinyl pyridine) (P4VP) and poly(1H,1H,2H,2H-perfluorodecyl acrylate) were decreased on CuCl{sub 2}, while the surface coverage of only P4VP was decreased on FeCl{sub 3}. The decreased polymer surface coverage was found to be due to quenching of the propagating radicals by the salt, which led to a reduction of the oxidation state of the metal. The identification of this reaction mechanism allowed for tuning of the effectiveness of the salts to decrease the polymer surface coverage through the adjustment of processing parameters such as the filament temperature. Additionally, it was demonstrated that the ability of transition metal salts to decrease the polymer surface coverage could be extended to the fabrication of patterned cross-linked coatings, which is important for many practical applications such as sensors and microelectronics.

  14. Formation and Transport of Atomic Hydrogen in Hot-Filament Chemical Vapor Deposition Reactors

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    In this paper we focus on diamond film hot-filament chemical vapor deposition reactors where the only reactant ishydrogen so as to study the formation and transport of hydrogen atoms. Analysis of dimensionless numbers forheat and mass transfer reveals that thermal conduction and diffusion are the dominant mechanisms for gas-phaseheat and mass transfer, respectively. A simplified model has been established to simulate gas-phase temperature andH concentration distributions between the filament and the substrate. Examination of the relative importance ofhomogeneous and heterogeneous production of H atoms indicates that filament-surface decomposition of molecularhydrogen is the dominant source of H and gas-phase reaction plays a negligible role. The filament-surface dissociationrates of H2 for various filament temperatures were calculated to match H-atom concentrations observed in the liter-ature or derived from power consumption by filaments. Arrhenius plots of the filament-surface hydrogen dissociationrates suggest that dissociation of H2 at refractory filament surface is a catalytic process, which has a rather lowereffective activation energy than homogeneous thermal dissociation. Atomic hydrogen, acting as an important heattransfer medium to heat the substrate, can freely diffuse from the filament to the substrate without recombination.

  15. Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

    Science.gov (United States)

    Rosenow, Phil; Tonner, Ralf

    2016-05-01

    The extent of hydrogen coverage of the Si(001) c(4 × 2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. The on-set of H2 desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).

  16. Synthesis of Tungsten Diselenide Nanoparticles by Chemical Vapor Condensation Method

    Directory of Open Access Journals (Sweden)

    Oleg V. Tolochko

    2015-09-01

    Full Text Available Crystalline tungsten diselenide (WSe2 nanoparticles have been synthesized by a gas phase reaction using tungsten hexacarbonyl and elemental selenium as precursors. The WSe2 nanoparticle morphology varies from the spherical shape to flake-like layered structures. Mean size in smaller dimension are less than 5 nm and the number of layers decreased linearly with decreasing of reaction time and concentration of carbonyl in the gas phase. The mean value of interlayer distance in <0001> direction is comparable with the microscopic values. The selenium-to-tungsten atomic ratios of 2.07, 2.19 and 2.19 were determined respectively, approach to the stoichiometric ratio of 2:1. Main impurities are oxygen and carbon and strongly interrelated with carbonyl concentration in the gas phase.DOI: http://dx.doi.org/10.5755/j01.ms.21.3.7356

  17. Density-controlled growth of well-aligned ZnO nanowires using chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Well-aligned ZnO nanowires were grown on Si substrate by chemical vapor deposition.The experimental results showed that the density of nanowires was related to the heating process and growth temperature.High-density ZnO nanowires were obtained under optimal conditions.The growth mechanism of the ZnO nanowires was presented as well.

  18. Silicon nitride at high growth rate using hot wire chemical vapor deposition

    NARCIS (Netherlands)

    Verlaan, V.

    2008-01-01

    Amorphous silicon nitride (SiNx) is a widely studied alloy with many commercial applications. This thesis describes the application of SiNx deposited at high deposition rate using hot wire chemical vapor deposition (HWCVD) for solar cells and thin film transistors (TFTs). The deposition process of H

  19. Controlling the resistivity gradient in chemical vapor deposition-deposited aluminum-doped zinc oxide

    NARCIS (Netherlands)

    Ponomarev, M. V.; Verheijen, M. A.; Keuning, W.; M. C. M. van de Sanden,; Creatore, M.

    2012-01-01

    Aluminum-doped ZnO (ZnO:Al) grown by chemical vapor deposition (CVD) generally exhibit a major drawback, i.e., a gradient in resistivity extending over a large range of film thickness. The present contribution addresses the plasma-enhanced CVD deposition of ZnO: Al layers by focusing on the control

  20. Chemical Vapor Deposition of Atomically-Thin Molybdenum Disulfide (MoS2)

    Science.gov (United States)

    2015-03-01

    photoluminescence. 15. SUBJECT TERMS Chemical vapor deposition (CVD) Nanotechnology Molybdenum disulfide (MoS2) Raman spectroscopy 16...by ANSI Std. Z39.18 UNCLASSIFIED Approved for public release; distribution is unlimited. i CONTENTS Page Introduction 1...UNCLASSIFIED Approved for public release; distribution is unlimited. 1 INTRODUCTION Recently, an explosion of interest in low-dimensional

  1. Silicon nitride at high growth rate using hot wire chemical vapor deposition

    NARCIS (Netherlands)

    Verlaan, V.

    2008-01-01

    Amorphous silicon nitride (SiNx) is a widely studied alloy with many commercial applications. This thesis describes the application of SiNx deposited at high deposition rate using hot wire chemical vapor deposition (HWCVD) for solar cells and thin film transistors (TFTs). The deposition process of H

  2. Plasma-enhanced Chemical Vapor Deposition of Aluminum Oxide Using Ultrashort Precursor Injection Pulses

    NARCIS (Netherlands)

    Dingemans, G.; M. C. M. van de Sanden,; Kessels, W. M. M.

    2012-01-01

    An alternative plasma-enhanced chemical vapor deposition (PECVD) method is developed and applied for the deposition of high-quality aluminum oxide (AlOx) films. The PECVD method combines a continuous plasma with ultrashort precursor injection pulses. We demonstrate that the modulation of the precurs

  3. Tandem solar cells deposited using hot-wire chemical vapor deposition

    NARCIS (Netherlands)

    Veen, M.K. van

    2003-01-01

    In this thesis, the application of the hot-wire chemical vapor deposition (HWCVD) technique for the deposition of silicon thin films is described. The HWCVD technique is based on the dissociation of silicon-containing gasses at the catalytic surface of a hot filament. Advantages of this technique ar

  4. Low temperature junction growth using hot-wire chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qi; Page, Matthew; Iwaniczko, Eugene; Wang, Tihu; Yan, Yanfa

    2014-02-04

    A system and a process for forming a semi-conductor device, and solar cells (10) formed thereby. The process includes preparing a substrate (12) for deposition of a junction layer (14); forming the junction layer (14) on the substrate (12) using hot wire chemical vapor deposition; and, finishing the semi-conductor device.

  5. Growth Process Conditions of Tungsten Oxide Thin Films Using Hot-Wire Chemical Vapor Deposition

    NARCIS (Netherlands)

    Houweling, Z.S.; Geus, J.W.; de Jong, M.; Harks, P.P.R.M.L.; van der Werf, C.H.M.; Schropp, R.E.I.

    2011-01-01

    We report the growth conditions of nanostructured tungsten oxide (WO3−x) thin films using hot-wire chemical vapor deposition (HWCVD). Two tungsten filaments were resistively heated to various temperatures and exposed to an air flow at various subatmospheric pressures. The oxygen partial pressure was

  6. Kinetic Study of the Chemical Vapor Deposition of Tantalum in Long Narrow Channels

    DEFF Research Database (Denmark)

    Mugabi, James Atwoki; Eriksen, Søren; Petrushina, Irina

    2016-01-01

    A kinetic study of the chemical vapor deposition of tantalum in long narrow channels is done to optimize the industrial process for the manufacture of tantalum coated plate heat exchangers. The developed model fits well at temperatures between 750 and 850 °C, and in the pressure range of25–990 mb...

  7. Initiated-chemical vapor deposition of organosilicon layers: Monomer adsorption, bulk growth, and process window definition

    NARCIS (Netherlands)

    Aresta, G.; Palmans, J.; M. C. M. van de Sanden,; Creatore, M.

    2012-01-01

    Organosilicon layers have been deposited from 1,3,5-trivinyl-1,3,5-trimethylcyclotrisiloxane (V3D3) by means of the initiated-chemical vapor deposition (i-CVD) technique in a deposition setup, ad hoc designed for the engineering of multilayer moisture permeation barriers. The application of Fourier

  8. Chemical hazards present in liquids and vapors of electronic cigarettes.

    Science.gov (United States)

    Hutzler, Christoph; Paschke, Meike; Kruschinski, Svetlana; Henkler, Frank; Hahn, Jürgen; Luch, Andreas

    2014-07-01

    Electronic (e-)cigarettes have emerged in recent years as putative alternative to conventional tobacco cigarettes. These products do not contain typical carcinogens that are present in tobacco smoke, due to the lack of combustion. However, besides nicotine, hazards can also arise from other constituents of liquids, such as solvents, flavors, additives and contaminants. In this study, we have analyzed 28 liquids of seven manufacturers purchased in Germany. We confirm the presence of a wide range of flavors to enhance palatability. Although glycerol and propylene glycol were detected in all samples, these solvents had been replaced by ethylene glycol as dominant compound in five products. Ethylene glycol is associated with markedly enhanced toxicological hazards when compared to conventionally used glycerol and propylene glycol. Additional additives, such as coumarin and acetamide, that raise concerns for human health were detected in certain samples. Ten out of 28 products had been declared "free-of-nicotine" by the manufacturer. Among these ten, seven liquids were identified containing nicotine in the range of 0.1-15 µg/ml. This suggests that "carry over" of ingredients may occur during the production of cartridges. We have further analyzed the formation of carbonylic compounds in one widely distributed nicotine-free brand. Significant amounts of formaldehyde, acetaldehyde and propionaldehyde were only found at 150 °C by headspace GC-MS analysis. In addition, an enhanced formation of aldehydes was found in defined puff fractions, using an adopted machine smoking protocol. However, this effect was delayed and only observed during the last third of the smoking procedure. In the emissions of these fractions, which represent up to 40 % of total vapor volume, similar levels of formaldehyde were detected when compared to conventional tobacco cigarettes. By contrast, carbonylic compounds were hardly detectable in earlier collected fractions. Our data demonstrate the

  9. Chemical vapor detection using a capacitive micromachined ultrasonic transducer.

    Science.gov (United States)

    Lee, Hyunjoo J; Park, Kwan Kyu; Kupnik, Mario; Oralkan, O; Khuri-Yakub, Butrus T

    2011-12-15

    Distributed sensing of gas-phase chemicals using highly sensitive and inexpensive sensors is of great interest for many defense and consumer applications. In this paper we present ppb-level detection of dimethyl methylphosphonate (DMMP), a common simulant for sarin gas, with a ppt-level resolution using an improved capacitive micromachined ultrasonic transducer (CMUT) as a resonant chemical sensor. The improved CMUT operates at a higher resonant frequency of 47.7 MHz and offers an improved mass sensitivity of 48.8 zg/Hz/μm(2) by a factor of 2.7 compared to the previous CMUT sensors developed. A low-noise oscillator using the CMUT resonant sensor as the frequency-selective device was developed for real-time sensing, which exhibits an Allan deviation of 1.65 Hz (3σ) in the presence of a gas flow; this translates into a mass resolution of 80.5 zg/μm(2). The CMUT resonant sensor is functionalized with a 50-nm thick DKAP polymer developed at Sandia National Laboratory for dimethyl methylphosphonate (DMMP) detection. To demonstrate ppb-level detection of the improved chemical sensor system, the sensor performance was tested at a certified lab (MIT Lincoln Laboratory), which is equipped with an experimental chemical setup that reliably and accurately delivers a wide range of low concentrations down to 10 ppb. We report a high volume sensitivity of 34.5 ± 0.79 pptv/Hz to DMMP and a good selectivity of the polymer to DMMP with respect to dodecane and 1-octanol.

  10. Incidents of chemical reactions in cell equipment

    Energy Technology Data Exchange (ETDEWEB)

    Baldwin, N.M.; Barlow, C.R. [Uranium Enrichment Organization, Oak Ridge, TN (United States)

    1991-12-31

    Strongly exothermic reactions can occur between equipment structural components and process gases under certain accident conditions in the diffusion enrichment cascades. This paper describes the conditions required for initiation of these reactions, and describes the range of such reactions experienced over nearly 50 years of equipment operation in the US uranium enrichment program. Factors are cited which can promote or limit the destructive extent of these reactions, and process operations are described which are designed to control the reactions to minimize equipment damage, downtime, and the possibility of material releases.

  11. Chemical Looping Combustion Reactions and Systems

    Energy Technology Data Exchange (ETDEWEB)

    Sarofim, Adel; Lighty, JoAnn; Smith, Philip; Whitty, Kevin; Eyring, Edward; Sahir, Asad; Alvarez, Milo; Hradisky, Michael; Clayton, Chris; Konya, Gabor; Baracki, Richard; Kelly, Kerry

    2014-03-01

    , they performed a sensitivity analysis for velocity, height and polydispersity and compared results against literature data for experimental studies of CLC beds with no reaction. Finally, they present an optimization space using simple non-reactive configurations. In Subtask 5.3, through a series of experimental studies, behavior of a variety of oxygen carriers with different loadings and manufacturing techniques was evaluated under both oxidizing and reducing conditions. The influences of temperature, degree of carrier conversion and thermodynamic driving force resulting from the difference between equilibrium and system O{sub 2} partial pressures were evaluated through several experimental campaigns, and generalized models accounting for these influences were developed to describe oxidation and oxygen release. Conversion of three solid fuels with widely ranging reactivities was studied in a small fluidized bed system, and all but the least reactive fuel (petcoke) were rapidly converted by oxygen liberated from the CLOU carrier. Attrition propensity of a variety of carriers was also studied, and the carriers produced by freeze granulation or impregnation of preformed substrates displayed the lowest rates of attrition. Subtask 5.4 focused on gathering kinetic data for a copper-based oxygen carrier to assist with modeling of a functioning chemical looping reactor. The kinetics team was also responsible for the development and analysis of supported copper oxygen carrier material.

  12. Synthesis of one-dimensional boron-related nanostructures by chemical vapor deposition

    Science.gov (United States)

    Guo, Li

    in the submicron range were used to synthesize aligned BNNTs. Fine BN nanostructures with a diameter around 10-20 nm and length up to 10 microns were grown and dispersed in the Ni dots. Nanosized Ni dots were suggested for the growth of the vertically aligned BNNTs. Boron nanowires (BNWs) were also grown by the decomposition of diborane using a thermal CVD process at a temperature of 900°C, a pressure of 20 torr, diborane flow rate (5 vol.% in hydrogen) of 5 sccm, and nitrogen flow rate of 55 sccm. These BNWs had diameters in a range of 20-200 nanometers and lengths up to several tens of micrometers. Repeatable Raman spectra indicated icosahedra B12 to be the basic building units forming the B nanowires. Amorphous BNWs with rough surface were obtained without any catalysts on different substrates, such as Si wafer or ZrB2 powders. A vapor-solid (VS) growth was proposed for the amorphous BNWs, in which the solid phase precipitated directly from the vapor phase reactions. The amorphous BNWs were modified for size and composition using a plasma CVD process containing argon, ammonia and hydrogen. The diameters of these BNWs were reduced from 200 nm to several tens of nanometers, and a small amount of N was incorporated into BNWs after the plasma treatment. On the other hand, the metal catalyst proved to be effective for the growth of crystalline BNWs. Tetragonal BNWs with smooth surface were grown on thin Ni film (1 nm) coated Si substrates. Ni attachment was observed at the tip of the BNW for the first time, which indicated that the vapor-liquid-solid (VLS) growth mechanism can be used for synthesis of the BNW. The diameters of these BNWs were strongly dependent on the size of the metal particles encapsulated in the BNWs. In summary, two boron-related nanostructures were synthesized by chemical vapor deposition (CVD) in this work. A new method was successfully developed to decrease the substrate temperature more than 400°C to fabricate boron nitride nanotubes in a

  13. Processing Research on Chemically Vapor Deposited Silicon Nitride.

    Science.gov (United States)

    1979-12-01

    7 A-A79 328 GENERAL ELECTR IC Co PHILADELPH IA PA RE-ENTRY AND ENV--ETC F/S 3/ PROCESING RESEARCH ON CHEMICALLY VAPR DEPOSITED SILICON HITRI ETCIU) I...NH)2] x-- .Si3N 4 as well as NH 3 2) 3SiCI + 6H --- 3i + 6 HC - Si N 4 2 (V,l1) 3 4 pressure may play a part in shifting the deposition sequence from...hot-wall reactor should be further refined with em- phasis on the formation of figured geometries (hemispherical and ogive shells). As part of this

  14. On-line coating of glass with tin oxide by atmospheric pressure chemical vapor deposition.

    Energy Technology Data Exchange (ETDEWEB)

    Allendorf, Mark D.; Sopko, J.F. (PPF Industries, Pittsburgh, PA); Houf, William G.; Chae, Yong Kee; McDaniel, Anthony H.; Li, M. (PPF Industries, Pittsburgh, PA); McCamy, J.W. (PPF Industries, Pittsburgh, PA)

    2006-11-01

    Atmospheric pressure chemical vapor deposition (APCVD) of tin oxide is a very important manufacturing technique used in the production of low-emissivity glass. It is also the primary method used to provide wear-resistant coatings on glass containers. The complexity of these systems, which involve chemical reactions in both the gas phase and on the deposition surface, as well as complex fluid dynamics, makes process optimization and design of new coating reactors a very difficult task. In 2001 the U.S. Dept. of Energy Industrial Technologies Program Glass Industry of the Future Team funded a project to address the need for more accurate data concerning the tin oxide APCVD process. This report presents a case study of on-line APCVD using organometallic precursors, which are the primary reactants used in industrial coating processes. Research staff at Sandia National Laboratories in Livermore, CA, and the PPG Industries Glass Technology Center in Pittsburgh, PA collaborated to produce this work. In this report, we describe a detailed investigation of the factors controlling the growth of tin oxide films. The report begins with a discussion of the basic elements of the deposition chemistry, including gas-phase thermochemistry of tin species and mechanisms of chemical reactions involved in the decomposition of tin precursors. These results provide the basis for experimental investigations in which tin oxide growth rates were measured as a function of all major process variables. The experiments focused on growth from monobutyltintrichloride (MBTC) since this is one of the two primary precursors used industrially. There are almost no reliable growth-rate data available for this precursor. Robust models describing the growth rate as a function of these variables are derived from modeling of these data. Finally, the results are used to conduct computational fluid dynamic simulations of both pilot- and full-scale coating reactors. As a result, general conclusions are

  15. Large-Area Growth of Uniform Single-Layer MoS2 Thin Films by Chemical Vapor Deposition.

    Science.gov (United States)

    Baek, Seung Hyun; Choi, Yura; Choi, Woong

    2015-12-01

    We report the largest-size thin films of uniform single-layer MoS2 on sapphire substrates grown by chemical vapor deposition based on the reaction of gaseous MoO3 and S evaporated from solid sources. The as-grown thin films of single-layer MoS2 were continuous and uniform in thickness for more than 4 cm without the existence of triangular-shaped MoS2 clusters. Compared to mechanically exfoliated crystals, the as-grown single-layer MoS2 thin films possessed consistent chemical valence states and crystal structure along with strong photoluminescence emission and optical absorbance at high energy. These results demonstrate that it is possible to scale up the growth of uniform single-layer MoS2 thin films, providing potentially important implications on realizing high-performance MoS2 devices.

  16. Stereodynamics: From elementary processes to macroscopic chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Kasai, Toshio [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Che, Dock-Chil [Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Tsai, Po-Yu [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Department of Chemistry, National Chung Hsing University, Taichung 402, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Lin, King-Chuen [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Palazzetti, Federico [Scuola Normale Superiore, Pisa (Italy); Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Aquilanti, Vincenzo [Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Roma (Italy); Instituto de Fisica, Universidade Federal da Bahia, Salvador (Brazil)

    2015-12-31

    This paper aims at discussing new facets on stereodynamical behaviors in chemical reactions, i.e. the effects of molecular orientation and alignment on reactive processes. Further topics on macroscopic processes involving deviations from Arrhenius behavior in the temperature dependence of chemical reactions and chirality effects in collisions are also discussed.

  17. Rapid synthesis of tantalum oxide dielectric films by microwave microwave-assisted atmospheric chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Ndiege, Nicholas [School of Chemical Sciences, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, IL 61801 (United States)], E-mail: ndiege@uiuc.edu; Subramanian, Vaidyanathan [School of Chemical Sciences, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, IL 61801 (United States)], E-mail: ravisv@unr.edu; Shannon, Mark A. [Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, 1206 West Green street, Urbana, IL 61801 (United States)], E-mail: mshannon@uiuc.edu; Masel, Richard I. [School of Chemical Sciences, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, IL 61801 (United States)], E-mail: r-masel@uiuc.edu

    2008-10-01

    Microwave-assisted chemical vapor deposition has been used to generate high quality, high-k dielectric films on silicon at high deposition rates with film thicknesses varying from 50 nm to 110 {mu}m using inexpensive equipment. Characterization of the post deposition products was performed by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, Auger electron spectroscopy and Raman spectroscopy. Film growth was determined to occur via rapid formation and accumulation of tantalum oxide clusters from tantalum (v) ethoxide (Ta(OC{sub 2}H{sub 5}){sub 5}) vapor on the deposition surface.

  18. Synthesis of silicon carbide nanowires by solid phase source chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    NI Jie; LI Zhengcao; ZHANG Zhengjun

    2007-01-01

    In this paper,we report a simple approach to synthesize silicon carbide(SiC)nanowires by solid phase source chemical vapor deposition(CVD) at relatively low temperatures.3C-SiC nanowires covered by an amorphous shell were obtained on a thin film which was first deposited on silicon substrates,and the nanowires are 20-80 am in diameter and several μm in length,with a growth direction of[200].The growth of the nanowires agrees well on vapor-liquid-solid (VLS)process and the film deposited on the substrates plays an important role in the formation of nanowires.

  19. Negative Temperature Coefficient in Chemical Reactions

    Science.gov (United States)

    Leenson, I. A.; Sergeev, Gleb B.

    1984-05-01

    A systematic analysis of reactions whose rate decreases with increase of temperature is presented. The possibility of a negative temperature coefficient in the elementary reactions is examined from the standpoint of the transition state theory and of collision theory. The mechanisms of complex reactions in which the temperature dependence of the rate is anomalous are discussed, and possible reasons for the anomaly are examined. The bibliography contains 175 references.

  20. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

    OpenAIRE

    Rappoport, Dmitrij; Galvin, Cooper J.; Zubarev, Dmitry; Aspuru-Guzik, Alan

    2014-01-01

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reacti...

  1. Mesoscale simulations of shockwave energy dissipation via chemical reactions.

    Science.gov (United States)

    Antillon, Edwin; Strachan, Alejandro

    2015-02-28

    We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reactions under shockwave-loading conditions. We find that such chemical reactions can attenuate the shockwave and characterize how the parameters of the chemical model affect this behavior. The simulations show that the magnitude of the volume collapse and velocity at which the chemistry propagates are critical to weaken the shock, whereas the energetics in the reactions play only a minor role. Shock loading results in transient states where the material is away from local equilibrium and, interestingly, chemical reactions can nucleate under such non-equilibrium states. Thus, the timescales for equilibration between the various degrees of freedom in the material affect the shock-induced chemistry and its ability to attenuate the propagating shock.

  2. Chemical and genomic evolution of enzyme-catalyzed reaction networks.

    Science.gov (United States)

    Kanehisa, Minoru

    2013-09-02

    There is a tendency that a unit of enzyme genes in an operon-like structure in the prokaryotic genome encodes enzymes that catalyze a series of consecutive reactions in a metabolic pathway. Our recent analysis shows that this and other genomic units correspond to chemical units reflecting chemical logic of organic reactions. From all known metabolic pathways in the KEGG database we identified chemical units, called reaction modules, as the conserved sequences of chemical structure transformation patterns of small molecules. The extracted patterns suggest co-evolution of genomic units and chemical units. While the core of the metabolic network may have evolved with mechanisms involving individual enzymes and reactions, its extension may have been driven by modular units of enzymes and reactions.

  3. Silver-BiSrCaCuO chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Hwu, Y.; Marsi, M.; Hwang, C.; Seutjens, J.; Larbalestier, D.C.; Onellion, M. (Department of Physics, Department of Materials Science and Engineering, University of Wisconsin, Madison, WI (USA) Synchrotron Radiation Center, University of Wisconsin, Madison, WI (USA)); Margaritondo, G. (Institut de Physique Appliqe, Ecole Polytechnique Federale, PH-Ecublens, CH-1015, Lausanne (Switzerland))

    1990-11-12

    We used synchrotron-radiation photoemission to investigate the chemical reactions that occur during the silver cladding process of BiSrCaCuO{minus}used to increase the critical current density by over a factor of 50. We find that the Cu-O planes are not directly affected by the chemical reaction, and that such a reaction strongly affects the Bi and Sr atoms.

  4. Flow injection-chemical vapor generation atomic fluorescence spectrometry hyphenated system for organic mercury determination: A step forward

    Energy Technology Data Exchange (ETDEWEB)

    Angeli, Valeria [National Research Council of Italy, C.N.R., Istituto di Chimica dei Composti Organo Metallici - ICCOM-UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy); Biagi, Simona [National Research Council of Italy, C.N.R., Istituto per i Processi Chimico-Fisici - IPCF-UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy); Ghimenti, Silvia [University of Pisa, Department of Chemistry and Industrial Chemistry, Via Risorgimento 35, 56126 Pisa (Italy); Onor, Massimo; D' Ulivo, Alessandro [National Research Council of Italy, C.N.R., Istituto di Chimica dei Composti Organo Metallici - ICCOM-UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy); Bramanti, Emilia, E-mail: bramanti@pi.iccom.cnr.it [National Research Council of Italy, C.N.R., Istituto di Chimica dei Composti Organo Metallici - ICCOM-UOS Pisa, Area di Ricerca, Via G. Moruzzi 1, 56124 Pisa (Italy)

    2011-11-15

    Monomethylmercury and ethylmercury were determined on line using flow injection-chemical vapor generation atomic fluorescence spectrometry without neither requiring a pre-treatment with chemical oxidants, nor UV/MW additional post column interface, nor organic solvents, nor complexing agents, such as cysteine. Inorganic mercury, monomethylmercury and ethylmercury were detected by atomic fluorescence spectrometry in an Ar/H{sub 2} miniaturized flame after sodium borohydride reduction to Hg{sup 0}, monomethylmercury hydride and ethylmercury hydride, respectively. The effect of mercury complexing agent such as cysteine, ethylendiaminotetracetic acid and HCl with respect to water and Ar/H{sub 2} microflame was investigated. The behavior of inorganic mercury, monomethylmercury and ethylmercury and their cysteine-complexes was also studied by continuous flow-chemical vapor generation atomic fluorescence spectrometry in order to characterize the reduction reaction with tetrahydroborate. When complexed with cysteine, inorganic mercury, monomethylmercury and ethylmercury cannot be separately quantified varying tetrahydroborate concentration due to a lack of selectivity, and their speciation requires a pre-separation stage (e.g. a chromatographic separation). If not complexed with cysteine, monomethylmercury and ethylmercury cannot be separated, as well, but their sum can be quantified separately with respect to inorganic mercury choosing a suitable concentration of tetrahydroborate (e.g. 10{sup -5} mol L{sup -1}), thus allowing the organic/inorganic mercury speciation. The detection limits of the flow injection-chemical vapor generation atomic fluorescence spectrometry method were about 45 nmol L{sup -1} (as mercury) for all the species considered, a relative standard deviation ranging between 1.8 and 2.9% and a linear dynamic range between 0.1 and 5 {mu}mol L{sup -1} were obtained. Recoveries of monomethylmercury and ethylmercury with respect to inorganic mercury were

  5. Flow injection-chemical vapor generation atomic fluorescence spectrometry hyphenated system for organic mercury determination: A step forward

    Science.gov (United States)

    Angeli, Valeria; Biagi, Simona; Ghimenti, Silvia; Onor, Massimo; D'Ulivo, Alessandro; Bramanti, Emilia

    2011-11-01

    Monomethylmercury and ethylmercury were determined on line using flow injection-chemical vapor generation atomic fluorescence spectrometry without neither requiring a pre-treatment with chemical oxidants, nor UV/MW additional post column interface, nor organic solvents, nor complexing agents, such as cysteine. Inorganic mercury, monomethylmercury and ethylmercury were detected by atomic fluorescence spectrometry in an Ar/H 2 miniaturized flame after sodium borohydride reduction to Hg 0, monomethylmercury hydride and ethylmercury hydride, respectively. The effect of mercury complexing agent such as cysteine, ethylendiaminotetracetic acid and HCl with respect to water and Ar/H 2 microflame was investigated. The behavior of inorganic mercury, monomethylmercury and ethylmercury and their cysteine-complexes was also studied by continuous flow-chemical vapor generation atomic fluorescence spectrometry in order to characterize the reduction reaction with tetrahydroborate. When complexed with cysteine, inorganic mercury, monomethylmercury and ethylmercury cannot be separately quantified varying tetrahydroborate concentration due to a lack of selectivity, and their speciation requires a pre-separation stage (e.g. a chromatographic separation). If not complexed with cysteine, monomethylmercury and ethylmercury cannot be separated, as well, but their sum can be quantified separately with respect to inorganic mercury choosing a suitable concentration of tetrahydroborate (e.g. 10 - 5 mol L - 1 ), thus allowing the organic/inorganic mercury speciation. The detection limits of the flow injection-chemical vapor generation atomic fluorescence spectrometry method were about 45 nmol L - 1 (as mercury) for all the species considered, a relative standard deviation ranging between 1.8 and 2.9% and a linear dynamic range between 0.1 and 5 μmol L - 1 were obtained. Recoveries of monomethylmercury and ethylmercury with respect to inorganic mercury were never less than 91%. Flow injection-chemical

  6. Miniaturized continuous flow reaction vessels: influence on chemical reactions

    NARCIS (Netherlands)

    Brivio, M.; Verboom, Willem; Reinhoudt, David

    2006-01-01

    This review offers an overview of the relatively young research area of continuous flow lab-on-a-chip for synthetic applications. A short introduction on the basic aspects of lab-on-a-chip is given in the first part. Subsequently, the effects of downscaling reaction vessels as well as the advantages

  7. Heat and Mass Transfer in the Chemical Vapor Deposition of Silicon Carbide in a Porous Carbon-Carbon Composite Material for a Heat Shield

    Science.gov (United States)

    Reznik, S. V.; Mikhailovskii, K. V.; Prosuntsov, P. V.

    2017-03-01

    Physical and mathematical simulations of the chemical vapor deposition of silicon carbide in a porous carbon-carbon composite material in a chemical vapor deposition reactor for formation of a matrix of a carbon-ceramic composite material for a heat shield of an aerospace aircraft have been performed. Results of parametric calculations of the heat and mass transfer at the macro- and microlevels in representative elements of the microstructure of carbon-carbon composite materials different in residual porosity at different temperatures in the reaction zone of the reactor are presented. Features of compaction of the pore space of a carbon-carbon composite material by a silicon-carbide matrix depending on the technological parameters of the reaction medium were analyzed.

  8. Formal modeling of a system of chemical reactions under uncertainty.

    Science.gov (United States)

    Ghosh, Krishnendu; Schlipf, John

    2014-10-01

    We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

  9. Effects of growth pressure on morphology of ZnO nanostructures by chemical vapor transport

    Science.gov (United States)

    Babu, Eadi Sunil; Kim, Sungjin; Song, Jung-Hoon; Hong, Soon-Ku

    2016-08-01

    The effect of growth pressure on the morphology of the ZnO nanostructures in chemical vapor transport by using Zn powder and oxygen as source materials has been investigated. Highly uniform aligned ZnO nanorods or multifaceted tripod structures were grown depending on the growth pressure. The mechanism governing the morphology change was explained by the relative concentration of Zn vapor and supersaturation based on experimental observations. It was concluded that heterogeneous nucleation on the substrate is enhanced at low growth pressure, while homogeneous nucleation from vapor phase is enhanced at high growth pressure. The difference resulted in different morphology of ZnO nanostructures. ZnO nanorods grown at optimized condition were used for the fabrication of gas sensor for the detection of H2 gas.

  10. Self-Catalytic Growth of Tin Oxide Nanowires by Chemical Vapor Deposition Process

    Directory of Open Access Journals (Sweden)

    Bongani S. Thabethe

    2013-01-01

    Full Text Available We report on the synthesis of tin oxide (SnO2 nanowires by a chemical vapor deposition (CVD process. Commercially bought SnO nanopowders were vaporized at 1050°C for 30 minutes with argon gas continuously passing through the system. The as-synthesized products were characterized using UV-visible absorption spectroscopy, X-ray diffraction (XRD, scanning electron microscopy (SEM, and high-resolution transmission electron microscopy (HRTEM. The band gap of the nanowires determined from UV-visible absorption was around 3.7 eV. The SEM micrographs revealed “wool-like” structure which contains nanoribbons and nanowires with liquid droplets at the tips. Nanowires typically have diameter in the range of 50–200 nm and length 10–100 μm. These nanowires followed the vapor-liquid-solid (VLS growth mechanism.

  11. Chemical vapor synthesis of size-selected zinc oxide nanoparticles.

    Science.gov (United States)

    Polarz, Sebastian; Roy, Abhijit; Merz, Michael; Halm, Simon; Schröder, Detlef; Schneider, Lars; Bacher, Gerd; Kruis, Frank E; Driess, Matthias

    2005-05-01

    ZnO can be regarded as one of the most important metal oxide semiconductors for future applications. Similar to silicon in microelectronics, it is not only important to obtain nanoscale building blocks of ZnO, but also extraordinary purity has to be ensured. A new gas-phase approach to obtain size-selected, nanocrystalline ZnO particles is presented. The tetrameric alkyl-alkoxy zinc compound [CH(3)ZnOCH(CH(3))(2)](4) is chemically transformed into ZnO, and the mechanism of gas-phase transformation is studied in detail. Furthermore, the morphological genesis of particles via gas-phase sintering is investigated, and for the first time a detailed model of the gas-phase sintering processes of ZnO is presented. Various analytical techniques (powder XRD, TEM/energy-dispersive X-ray spectroscopy, magic-angle spinning NMR spectroscopy, FTIR spectroscopy, etc.) are used to investigate the structure and purity of the samples. In particular, the defect structure of the ZnO was studied by photoluminescence spectroscopy.

  12. Reactions of Ions with Ionic Liquid Vapors by Selected-Ion Flow Tube Mass Spectrometry

    Science.gov (United States)

    2016-06-07

    spectrometric methods14 and, more recently, IR5,6 and UVvis spectroscopy.7 Indirect methods involve transpiration,8 effusion,9 or thermal gravimetric analyses... experimental mass peaks observed for EMIMþNTf2 are listed in Table 1, along with their enthalpies and free energies of reaction (at 298 K). In the cases...ion trio definitely shows the presence of neutral RTIL vapors in the flow tube. The calculated geometry of EMIMþNTf2 NH4 þ in Figure 3 shows a dramatic

  13. Modular verification of chemical reaction network encodings via serializability analysis.

    Science.gov (United States)

    Lakin, Matthew R; Stefanovic, Darko; Phillips, Andrew

    2016-06-13

    Chemical reaction networks are a powerful means of specifying the intended behaviour of synthetic biochemical systems. A high-level formal specification, expressed as a chemical reaction network, may be compiled into a lower-level encoding, which can be directly implemented in wet chemistry and may itself be expressed as a chemical reaction network. Here we present conditions under which a lower-level encoding correctly emulates the sequential dynamics of a high-level chemical reaction network. We require that encodings are transactional, such that their execution is divided by a "commit reaction" that irreversibly separates the reactant-consuming phase of the encoding from the product-generating phase. We also impose restrictions on the sharing of species between reaction encodings, based on a notion of "extra tolerance", which defines species that may be shared between encodings without enabling unwanted reactions. Our notion of correctness is serializability of interleaved reaction encodings, and if all reaction encodings satisfy our correctness properties then we can infer that the global dynamics of the system are correct. This allows us to infer correctness of any system constructed using verified encodings. As an example, we show how this approach may be used to verify two- and four-domain DNA strand displacement encodings of chemical reaction networks, and we generalize our result to the limit where the populations of helper species are unlimited.

  14. Mechanical and piezoresistive properties of thin silicon films deposited by plasma-enhanced chemical vapor deposition and hot-wire chemical vapor deposition at low substrate temperatures

    Science.gov (United States)

    Gaspar, J.; Gualdino, A.; Lemke, B.; Paul, O.; Chu, V.; Conde, J. P.

    2012-07-01

    This paper reports on the mechanical and piezoresistance characterization of hydrogenated amorphous and nanocrystalline silicon thin films deposited by hot-wire chemical vapor deposition (HWCVD) and radio-frequency plasma-enhanced chemical vapor deposition (PECVD) using substrate temperatures between 100 and 250 °C. The microtensile technique is used to determine film properties such as Young's modulus, fracture strength and Weibull parameters, and linear and quadratic piezoresistance coefficients obtained at large applied stresses. The 95%-confidence interval for the elastic constant of the films characterized, 85.9 ± 0.3 GPa, does not depend significantly on the deposition method or on film structure. In contrast, mean fracture strength values range between 256 ± 8 MPa and 600 ± 32 MPa: nanocrystalline layers are slightly stronger than their amorphous counterparts and a pronounced increase in strength is observed for films deposited using HWCVD when compared to those grown by PECVD. Extracted Weibull moduli are below 10. In terms of piezoresistance, n-doped radio-frequency nanocrystalline silicon films deposited at 250 °C present longitudinal piezoresistive coefficients as large as -(2.57 ± 0.03) × 10-10 Pa-1 with marginally nonlinear response. Such values approach those of crystalline silicon and of polysilicon layers deposited at much higher temperatures.

  15. Localized nonequilibrium nanostructures in surface chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrand, M; Ipsen, M; Mikhailov, A S; Ertl, G [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin (Germany)

    2003-06-01

    Nonequilibrium localized stationary structures of submicrometre and nanometre sizes can spontaneously develop under reaction conditions on a catalytic surface. These self-organized structures emerge because of the coupling between the reaction and a structural phase transition in the substrate. Depending on the reaction conditions they can either correspond to densely covered spots (islands), inside which the reaction predominantly proceeds, or local depletions (holes) in a dense adsorbate layer with a very small reactive output in comparison to the surroundings. The stationary localized solutions are constructed using the singular perturbation approximation. These results are compared with numerical simulations, where special adaptive grid algorithms and numerical continuation of stationary profiles are used. Numerical investigations beyond the singular perturbation limit are also presented.

  16. Growth of aligned ZnO nanowires via modified atmospheric pressure chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yuping; Li, Chengchen [Faculty of Science, Jiangsu University, Zhenjiang, Jiangsu, 212013 (China); Chen, Mingming, E-mail: andychain@live.cn [Faculty of Science, Jiangsu University, Zhenjiang, Jiangsu, 212013 (China); Yu, Xiao; Chang, Yunwei [Faculty of Science, Jiangsu University, Zhenjiang, Jiangsu, 212013 (China); Chen, Anqi [State Key Laboratory of Optoelectronic Materials and Technologies, School of Electronics & Information Technology, Sun Yat-Sen University, Guangzhou Higher Education Mega Center (University Town), Guangzhou, 510006 (China); Zhu, Hai, E-mail: zhuhai5@mail.sysu.edu.cn [State Key Laboratory of Optoelectronic Materials and Technologies, School of Electronics & Information Technology, Sun Yat-Sen University, Guangzhou Higher Education Mega Center (University Town), Guangzhou, 510006 (China); Tang, Zikang, E-mail: zktang@umac.mo [State Key Laboratory of Optoelectronic Materials and Technologies, School of Electronics & Information Technology, Sun Yat-Sen University, Guangzhou Higher Education Mega Center (University Town), Guangzhou, 510006 (China); The Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macau (China)

    2016-12-09

    In this work, we report the growth of high-quality aligned ZnO nanowires via a facile atmospheric pressure chemical vapor deposition (CVD) method. The CVD reactor chamber used was more complicated than a conventional one due to the quartz boats loaded with sources (ZnO/C) and substrates being inserted into a semi-open quartz tube, and then placed inside the CVD reactor. The semi-open quartz tube played a very important role in growing the ZnO nanowires, and demonstrated that the transportation properties of Zn and O vapor differ from those in the conventional CVD reactor chamber. Aligned ZnO nanowires were successfully obtained, though they were only found at substrates located upstream. The very high crystalline quality of the obtained ZnO nanowires was demonstrated by high-resolution transmission electron microscopy and room temperature photoluminescence investigations. Such ZnO nanowires with high crystalline quality may provide opportunities for the fabrication of ZnO-based nano-devices in future. - Highlights: • High-quality aligned ZnO nanowires were obtained via modified chemical vapor deposition under atmospheric pressure. • The semi-open quartz tube plays very important roles in growing ZnO nanowires. • The transportation properties of Zn and O vapor differ from those in the conventional CVD reactor chamber.

  17. An autonomous organic reaction search engine for chemical reactivity

    Science.gov (United States)

    Dragone, Vincenza; Sans, Victor; Henson, Alon B.; Granda, Jaroslaw M.; Cronin, Leroy

    2017-06-01

    The exploration of chemical space for new reactivity, reactions and molecules is limited by the need for separate work-up-separation steps searching for molecules rather than reactivity. Herein we present a system that can autonomously evaluate chemical reactivity within a network of 64 possible reaction combinations and aims for new reactivity, rather than a predefined set of targets. The robotic system combines chemical handling, in-line spectroscopy and real-time feedback and analysis with an algorithm that is able to distinguish and select the most reactive pathways, generating a reaction selection index (RSI) without need for separate work-up or purification steps. This allows the automatic navigation of a chemical network, leading to previously unreported molecules while needing only to do a fraction of the total possible reactions without any prior knowledge of the chemistry. We show the RSI correlates with reactivity and is able to search chemical space using the most reactive pathways.

  18. Chemical tailoring of teicoplanin with site-selective reactions.

    Science.gov (United States)

    Pathak, Tejas P; Miller, Scott J

    2013-06-05

    Semisynthesis of natural product derivatives combines the power of fermentation with orthogonal chemical reactions. Yet, chemical modification of complex structures represents an unmet challenge, as poor selectivity often undermines efficiency. The complex antibiotic teicoplanin eradicates bacterial infections. However, as resistance emerges, the demand for improved analogues grows. We have discovered chemical reactions that achieve site-selective alteration of teicoplanin. Utilizing peptide-based additives that alter reaction selectivities, certain bromo-teicoplanins are accessible. These new compounds are also scaffolds for selective cross-coupling reactions, enabling further molecular diversification. These studies enable two-step access to glycopeptide analogues not available through either biosynthesis or rapid total chemical synthesis alone. The new compounds exhibit a spectrum of activities, revealing that selective chemical alteration of teicoplanin may lead to analogues with attenuated or enhanced antibacterial properties, in particular against vancomycin- and teicoplanin-resistant strains.

  19. An autonomous organic reaction search engine for chemical reactivity.

    Science.gov (United States)

    Dragone, Vincenza; Sans, Victor; Henson, Alon B; Granda, Jaroslaw M; Cronin, Leroy

    2017-06-09

    The exploration of chemical space for new reactivity, reactions and molecules is limited by the need for separate work-up-separation steps searching for molecules rather than reactivity. Herein we present a system that can autonomously evaluate chemical reactivity within a network of 64 possible reaction combinations and aims for new reactivity, rather than a predefined set of targets. The robotic system combines chemical handling, in-line spectroscopy and real-time feedback and analysis with an algorithm that is able to distinguish and select the most reactive pathways, generating a reaction selection index (RSI) without need for separate work-up or purification steps. This allows the automatic navigation of a chemical network, leading to previously unreported molecules while needing only to do a fraction of the total possible reactions without any prior knowledge of the chemistry. We show the RSI correlates with reactivity and is able to search chemical space using the most reactive pathways.

  20. Laser Induced Chemical Vapor Phase Epitaxial Growth of III-V semiconductor Films

    Science.gov (United States)

    1991-05-14

    temperatures for the preparation and crystal growth of semiconductors . During the first phase of this program at Southern Methodist University, the epitaxial...approach to the preparation of device-quality 4 semiconductor films of controlled electrical and stru -.tural propierties . The excitation of reaction...temperatures for the preparation and crystal growth of semiconductors . The vapors of essentially all metalorganic compounds and group V hydrides are colorless

  1. A Study on Medium Temperature Chemical Vapor Deposition (MT-CVD) Technology and Super Coating Materials

    Institute of Scientific and Technical Information of China (English)

    GAO Jian; LI Jian-ping; ZENG Xiang-cai; MA Wen-cun

    2004-01-01

    In this paper, the dense and columnar crystalline TiCN coating layers with very good bonding strength between a layer and another layer was deposited using Medium Temperature Chemical Vapor Deposition (MT-CVD) where CH3CN organic composite with C/N atomic clusters etc. was utilized at 700 ~ 900 ℃. Effect of coating processing parameters, such as coating temperature, pressure and different gas flow quantity on structures and properties of TiCN coating layers were investigated. The super coating mechanis mand structures were analyzed. The new coating processing parameters and properties of carbide inserts with super coating layers were gained by using the improved high temperature chemical vapor deposition (HTCVD) equipment and HT-CVD, in combination with MT-CVD technology.

  2. High quality plasma-enhanced chemical vapor deposited silicon nitride films

    Energy Technology Data Exchange (ETDEWEB)

    Cotler, T.J.; Chapple-Sokol, J. (IBM General Technology Division, Hopewell Junction, NY (United States))

    1993-07-01

    The qualities of plasma-enhanced chemical vapor deposited (PECVD) silicon nitride films can be improved by increasing the deposition temperature. This report compares PECVD silicon nitride films to low pressure chemical vapor deposited (LPCVD) films. The dependence of the film properties on process parameters, specifically power and temperature, are investigated. The stress is shown to shift from tensile to compressive with increasing temperature and power. The deposition rate, uniformity, wet etch rate, index of refraction, composition, stress, hydrogen content, and conformality are considered to evaluate the film properties. Temperature affects the hydrogen content in the films by causing decreased incorporation of N-H containing species whereas the dependence on power is due to changes in the gas-phase precursors. All PECVD film properties, with the exception of conformality, are comparable to those of LPCVD films.

  3. Investigations of chemical vapor deposition of GaN using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, C.; Stephenson, G. B.; Eastman, J. A.; Munkholm, A.; Auciello, O.; Murty, M. V. R.; Fini, P.; DenBaars, S. P.; Speck, J. S.

    2000-05-25

    The authors apply synchrotron x-ray analysis techniques to probe the surface structure of GaN films during synthesis by metal-organic chemical vapor deposition (MOCVD). Their approach is to observe the evolution of surface structure and morphology in real time using grazing incidence x-ray scattering (GIXS). This technique combines the ability of x-rays to penetrate the chemical vapor deposition environment for in situ measurements, with the sensitivity of GIXS to atomic scale structure. In this paper they present examples from some of their studies of growth modes and surface evolution as a function of process conditions that illustrate the capabilities of synchrotron x-ray analysis during MOCVD growth. They focus on studies of the homoepitaxial growth mode, island coarsening dynamics, and effects of impurities.

  4. Atmospheric pressure chemical vapor deposition (APCVD) grown bi-layer graphene transistor characteristics at high temperature

    KAUST Repository

    Qaisi, Ramy M.

    2014-05-15

    We report the characteristics of atmospheric chemical vapor deposition grown bilayer graphene transistors fabricated on ultra-scaled (10 nm) high-κ dielectric aluminum oxide (Al2O3) at elevated temperatures. We observed that the drive current increased by >400% as temperature increased from room temperature to 250 °C. Low gate leakage was maintained for prolonged exposure at 100 °C but increased significantly at temperatures >200 °C. These results provide important insights for considering chemical vapor deposition graphene on aluminum oxide for high temperature applications where low power and high frequency operation are required. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Non-equilibrium effects in high temperature chemical reactions

    Science.gov (United States)

    Johnson, Richard E.

    1987-01-01

    Reaction rate data were collected for chemical reactions occurring at high temperatures during reentry of space vehicles. The principle of detailed balancing is used in modeling kinetics of chemical reactions at high temperatures. Although this principle does not hold for certain transient or incubation times in the initial phase of the reaction, it does seem to be valid for the rates of internal energy transitions that occur within molecules and atoms. That is, for every rate of transition within the internal energy states of atoms or molecules, there is an inverse rate that is related through an equilibrium expression involving the energy difference of the transition.

  6. Proposed Occupational Exposure Limits for Non-Carcinogenic Hanford Waste Tank Vapor Chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Poet, Torka S.; Timchalk, Chuck

    2006-03-24

    A large number of volatile chemicals have been identified in the headspaces of tanks used to store mixed chemical and radioactive waste at the U.S. Department of Energy (DOE) Hanford Site, and there is concern that vapor releases from the tanks may be hazardous to workers. Contractually established occupational exposure limits (OELs) established by the Occupational Safety and Health Administration (OSHA) and American Conference of Governmental Industrial Hygienists (ACGIH) do not exist for all chemicals of interest. To address the need for worker exposure guidelines for those chemicals that lack OSHA or ACGIH OELs, a procedure for assigning Acceptable Occupational Exposure Limits (AOELs) for Hanford Site tank farm workers has been developed and applied to a selected group of 57 headspace chemicals.

  7. TiOxNy coatings grown by atmospheric pressure metal organic chemical vapor deposition

    OpenAIRE

    Maury, Francis; Duminica, Florin-Daniel

    2010-01-01

    International audience; Titanium oxynitride coatings were deposited on various substrates by an original atmospheric pressure metal organic chemical vapor deposition (MOCVD) process using titanium tetra-iso-propoxide as titanium and oxygen precursors and hydrazine as a nitrogen source. The films composition was monitored by controlling the N2H4 mole fraction in the initial reactive gas phase. The variation of the N content in the films results in significant changes in morphological, structur...

  8. Fabrication of Rare Earth-Doped Transparent Glass Ceramic Optical Fibers by Modified Chemical Vapor Deposition

    OpenAIRE

    2011-01-01

    International audience; Rare earth (RE) doped silica-based optical fibers with transparent glass ceramic (TGC) core was fabricated through the well-known modified chemical vapor deposition (MCVD) process without going through the commonly used stage of post-ceramming. The main characteristics of the RE-doped oxyde nanoparticles namely, their density and mean diameter in the fibers are dictated by the concentration of alkaline earth element used as phase separating agent. Magnesium and erbium ...

  9. Growth of Aligned Carbon Nanotubes through Microwave Plasma Chemical Vapor Deposition

    Institute of Scientific and Technical Information of China (English)

    王升高; 汪建华; 马志斌; 王传新; 满卫东

    2005-01-01

    Aligned carbon nanotubes (CNTs) were synthesized on glass by microwave plasma chemical vapor deposition (MWPCVD) with a mixture of methane and hydrogen gases at the low temperature of 550 ℃. The experimental results show that both the self-bias potential and the density of the catalyst particles are responsible for the alignment of CNTs. When the catalyst particle density is high enough, strong interactions among the CNTs can inhibit CNTs from growing randomly and result in parallel alignment.

  10. High index of refraction films for dielectric mirrors prepared by metal-organic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Brusasco, R.M.

    1989-01-01

    A wide variety of metal oxides with high index of refraction can be prepared by Metal-Organic Chemical Vapor Deposition. We present some recent optical and laser damage results on oxide films prepared by MOCVD which could be used in a multilayer structure for highly reflecting (HR) dielectric mirror applications. The method of preparation affects both optical properties and laser damage threshold. 10 refs., 8 figs., 4 tabs.

  11. Theoretical Descriptions of Carbon Nanotubes Synthesis in a Chemical Vapor Deposition Reactor: A Review

    OpenAIRE

    Lubej, M.; Plazl, I.

    2012-01-01

    The mechanisms by which carbon nanotubes nucleate and grow are still poorly understood. Understanding and mathematically describing the process is crucial for its optimization. This paper reviews different models which have been proposed to explain carbon nanotube growth in the chemical vapor deposition process. The review is divided into two sections, the first section describes some nucleation, growth and termination simulations based on molecular dynamics, and the second section describes ...

  12. Oxygen Barrier Coating Deposited by Novel Plasma-enhanced Chemical Vapor Deposition

    DEFF Research Database (Denmark)

    Jiang, Juan; Benter, M.; Taboryski, Rafael Jozef

    2010-01-01

    We report the use of a novel plasma-enhanced chemical vapor deposition chamber with coaxial electrode geometry for the SiOx deposition. This novel plasma setup exploits the diffusion of electrons through the inner most electrode to the interior samples space as the major energy source. This confi......, and it increased the barrier property of the modified low-density polyethylene, polyethylene terephthalate, and polylactide by 96.48%, 99.69%, and 99.25%, respectively....

  13. Communication: Control of chemical reactions using electric field gradients.

    Science.gov (United States)

    Deshmukh, Shivaraj D; Tsori, Yoav

    2016-05-21

    We examine theoretically a new idea for spatial and temporal control of chemical reactions. When chemical reactions take place in a mixture of solvents, an external electric field can alter the local mixture composition, thereby accelerating or decelerating the rate of reaction. The spatial distribution of electric field strength can be non-trivial and depends on the arrangement of the electrodes producing it. In the absence of electric field, the mixture is homogeneous and the reaction takes place uniformly in the reactor volume. When an electric field is applied, the solvents separate and the reactants are concentrated in the same phase or separate to different phases, depending on their relative miscibility in the solvents, and this can have a large effect on the kinetics of the reaction. This method could provide an alternative way to control runaway reactions and to increase the reaction rate without using catalysts.

  14. Communication: Control of chemical reactions using electric field gradients

    Science.gov (United States)

    Deshmukh, Shivaraj D.; Tsori, Yoav

    2016-05-01

    We examine theoretically a new idea for spatial and temporal control of chemical reactions. When chemical reactions take place in a mixture of solvents, an external electric field can alter the local mixture composition, thereby accelerating or decelerating the rate of reaction. The spatial distribution of electric field strength can be non-trivial and depends on the arrangement of the electrodes producing it. In the absence of electric field, the mixture is homogeneous and the reaction takes place uniformly in the reactor volume. When an electric field is applied, the solvents separate and the reactants are concentrated in the same phase or separate to different phases, depending on their relative miscibility in the solvents, and this can have a large effect on the kinetics of the reaction. This method could provide an alternative way to control runaway reactions and to increase the reaction rate without using catalysts.

  15. Extracting Chemical Reactions from Biological Literature

    Science.gov (United States)

    2014-05-16

    positive example is due to incorrect chemical  recognition. In the sentence, “ lactic   acid ” is a chemical used as an adjective describing the  bacteria  and...d-gluconate False Positive A study of the effects of histamine histidine and growth phase on histamine production by lactic acid bacteria isolated...from wine is reported here. lactic acid => histamine n/a False Negative Human 17 beta-hydroxysteroid dehydrogenase 17-HSD type 1 catalyzes

  16. Charge Exchange and Chemical Reactions with Trapped Th$^{3+}$

    CERN Document Server

    Churchill, L R; Chapman, M S

    2010-01-01

    We have measured the reaction rates of trapped, buffer gas cooled Th$^{3+}$ and various gases and have analyzed the reaction products using trapped ion mass spectrometry techniques. Ion trap lifetimes are usually limited by reactions with background molecules, and the high electron affinity of multiply charged ions such as Th$^{3+}$ make them more prone to loss. Our results show that reactions of Th$^{3+}$ with carbon dioxide, methane, and oxygen all occur near the classical Langevin rate, while reaction rates with argon, hydrogen, and nitrogen are orders of magnitude lower. Reactions of Th$^{3+}$ with oxygen and methane proceed primarily via charge exchange, while simultaneous charge exchange and chemical reaction occurs between Th$^{3+}$ and carbon dioxide. Loss rates of Th$^{3+}$ in helium are consistent with reaction with impurities in the gas. Reaction rates of Th$^{3+}$ with nitrogen and argon depend on the internal electronic configuration of the Th$^{3+}$.

  17. Synthesis of magnetic tunnel junctions with full in situ atomic layer and chemical vapor deposition processes

    Energy Technology Data Exchange (ETDEWEB)

    Mantovan, R., E-mail: roberto.mantovan@mdm.imm.cnr.it [Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, 20864 Agrate Brianza (Italy); Vangelista, S.; Kutrzeba-Kotowska, B.; Cocco, S.; Lamperti, A.; Tallarida, G. [Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, 20864 Agrate Brianza (MB) (Italy); Mameli, D. [Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, 20864 Agrate Brianza (Italy); Dipartimento di Scienze Chimiche, Universita di Cagliari, Cittadella Universitaria, 09042 Monserrato, Cagliari (Italy); Fanciulli, M. [Laboratorio MDM, IMM-CNR, Via C. Olivetti 2, 20864 Agrate Brianza (Italy); Dipartimento di Scienza dei Materiali, Universita degli studi Milano-Bicocca, Via R Cozzi 53, 20125 Milano (Italy)

    2012-05-01

    Magnetic tunnel junctions, i.e. the combination of two ferromagnetic electrodes separated by an ultrathin tunnel oxide barrier, are core elements in a large variety of spin-based devices. We report on the use of combined chemical vapor and atomic layer deposition processes for the synthesis of magnetic tunnel junctions with no vacuum break. Structural, chemical and morphological characterizations of selected ferromagnetic and oxide layers are reported, together with the evidence of tunnel magnetoresistance effect in patterned Fe/MgO/Co junctions.

  18. CHEMICAL REACTIONS SIMULATED BY GROUND-WATER-QUALITY MODELS.

    Science.gov (United States)

    Grove, David B.; Stollenwerk, Kenneth G.

    1987-01-01

    Recent literature concerning the modeling of chemical reactions during transport in ground water is examined with emphasis on sorption reactions. The theory of transport and reactions in porous media has been well documented. Numerous equations have been developed from this theory, to provide both continuous and sequential or multistep models, with the water phase considered for both mobile and immobile phases. Chemical reactions can be either equilibrium or non-equilibrium, and can be quantified in linear or non-linear mathematical forms. Non-equilibrium reactions can be separated into kinetic and diffusional rate-limiting mechanisms. Solutions to the equations are available by either analytical expressions or numerical techniques. Saturated and unsaturated batch, column, and field studies are discussed with one-dimensional, laboratory-column experiments predominating. A summary table is presented that references the various kinds of models studied and their applications in predicting chemical concentrations in ground waters.

  19. Colloidal Assemblies Effect on Chemical Reactions.

    Science.gov (United States)

    1986-07-01

    MICROEMULSIONS - SURFACTANTS - OXIDATION - PHOTOCATALYSIS - DEGRADATION - HALOAROMATIC COMPOUNDS - REACTION MECHANISM - KINETICS 20. ABmT’AcT (cthwe - 0...carried out mainly with TiO2 as photocatalyst. I.I. Phenol A typical experiment of phenol photocatalytic degradation is reported in Figure 2 where also...It may be safely assumed that in the alkaline slurgy the surface of TiO2 is fully covered with water molecules and with OH- groups; in a somewhat

  20. Systematic Error Estimation for Chemical Reaction Energies

    CERN Document Server

    Simm, Gregor N

    2016-01-01

    For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to provide sufficiently accurate data, especially for molecules containing transition metals. Due to the huge number of intermediates that need to be studied for all but the simplest chemical processes, DFT is to date the only method that is computationally feasible. Here, we present a Bayesian framework for DFT that allows for error estimation of calculated properties. Since the optimal choice of parameters in present-day density functionals is strongly system dependent, we advocate for a system-focused re-parameterization. While, at first sight, this approach conflicts with the first-principles character of DFT that should make it in principle system independent, we deliberately introduce system dependence because we can then assign a stochastically meaningful error to the syste...

  1. Physical Chemistry Chemical Kinetics and Reaction Mechanism

    CERN Document Server

    Trimm, Harold H

    2011-01-01

    Physical chemistry covers diverse topics, from biochemistry to materials properties to the development of quantum computers. Physical chemistry applies physics and math to problems that interest chemists, biologists, and engineers. Physical chemists use theoretical constructs and mathematical computations to understand chemical properties and describe the behavior of molecular and condensed matter. Their work involves manipulations of data as well as materials. Physical chemistry entails extensive work with sophisticated instrumentation and equipment as well as state-of-the-art computers. This

  2. Filling high aspect ratio trenches by superconformal chemical vapor deposition: Predictive modeling and experiment

    Science.gov (United States)

    Wang, Wenjiao B.; Abelson, John R.

    2014-11-01

    Complete filling of a deep recessed structure with a second material is a challenge in many areas of nanotechnology fabrication. A newly discovered superconformal coating method, applicable in chemical vapor deposition systems that utilize a precursor in combination with a co-reactant, can solve this problem. However, filling is a dynamic process in which the trench progressively narrows and the aspect ratio (AR) increases. This reduces species diffusion within the trench and may drive the component partial pressures out of the regime for superconformal coating. We therefore derive two theoretical models that can predict the possibility for filling. First, we recast the diffusion-reaction equation for the case of a sidewall with variable taper angle. This affords a definition of effective AR, which is larger than the nominal AR due to the reduced species transport. We then derive the coating profile, both for superconformal and for conformal coating. The critical (most difficult) step in the filling process occurs when the sidewalls merge at the bottom of the trench to form the V shape. Experimentally, for the Mg(DMADB)2/H2O system and a starting AR = 9, this model predicts that complete filling will not be possible, whereas experimentally we do obtain complete filling. We then hypothesize that glancing-angle, long-range transport of species may be responsible for the better than predicted filling. To account for the variable range of species transport, we construct a ballistic transport model. This incorporates the incident flux from outside the structure, cosine law re-emission from surfaces, and line-of-sight transport between internal surfaces. We cast the transport probability between all positions within the trench into a matrix that represents the redistribution of flux after one cycle of collisions. Matrix manipulation then affords a computationally efficient means to determine the steady-state flux distribution and growth rate for a given taper angle. The

  3. Fabrication of a multifunctional carbon nanotube "cotton" yarn by the direct chemical vapor deposition spinning process.

    Science.gov (United States)

    Zhong, Xiao-Hua; Li, Ya-Li; Feng, Jian-Min; Kang, Yan-Ru; Han, Shuai-Shuai

    2012-09-21

    A continuous cotton-like carbon nanotube fiber yarn, consisting of multiple threads of high purity double walled carbon nanotubes, was fabricated in a horizontal CVD gas flow reactor with water vapor densification by the direct chemical vapor deposition spinning process. The water vapor interaction leads to homogeneous shrinking of the CNT sock-like assembly in the gas flow. This allows well controlled continuous winding of the dense thread inside the reactor. The CNT yarn is quite thick (1-3 mm), has a highly porous structure (99%) while being mechanically strong and electrically conductive. The water vapor interaction leads to homogeneous oxidation of the CNTs, offering the yarn oxygen-functionalized surfaces. The unique structure and surface of the CNT yarn provide it multiple processing advantages and properties. It can be mechanically engineered into a dense yarn, infiltrated with polymers to form a composite and mixed with other yarns to form a blend, as demonstrated in this research. Therefore, this CNT yarn can be used as a "basic yarn" for various CNT based structural and functional applications.

  4. Electronic dissipation processes during chemical reactions on surfaces

    CERN Document Server

    Stella, Kevin

    2012-01-01

    Hauptbeschreibung Every day in our life is larded with a huge number of chemical reactions on surfaces. Some reactions occur immediately, for others an activation energy has to be supplied. Thus it happens that though a reaction should thermodynamically run off, it is kinetically hindered. Meaning the partners react only to the thermodynamically more stable product state within a mentionable time if the activation energy of the reaction is supplied. With the help of catalysts the activation energy of a reaction can be lowered. Such catalytic processes on surfaces are widely used in industry. A

  5. Quantifying chemical reactions by using mixing analysis.

    Science.gov (United States)

    Jurado, Anna; Vázquez-Suñé, Enric; Carrera, Jesús; Tubau, Isabel; Pujades, Estanislao

    2015-01-01

    This work is motivated by a sound understanding of the chemical processes that affect the organic pollutants in an urban aquifer. We propose an approach to quantify such processes using mixing calculations. The methodology consists of the following steps: (1) identification of the recharge sources (end-members) and selection of the species (conservative and non-conservative) to be used, (2) identification of the chemical processes and (3) evaluation of mixing ratios including the chemical processes. This methodology has been applied in the Besòs River Delta (NE Barcelona, Spain), where the River Besòs is the main aquifer recharge source. A total number of 51 groundwater samples were collected from July 2007 to May 2010 during four field campaigns. Three river end-members were necessary to explain the temporal variability of the River Besòs: one river end-member is from the wet periods (W1) and two are from dry periods (D1 and D2). This methodology has proved to be useful not only to compute the mixing ratios but also to quantify processes such as calcite and magnesite dissolution, aerobic respiration and denitrification undergone at each observation point.

  6. Remote plasma enhanced chemical vapor deposition of GaP with in situ generation of phosphine precursors

    Science.gov (United States)

    Choi, S. W.; Lucovsky, G.; Bachmann, K. J.

    1992-01-01

    Thin homoepitaxial films of gallium phosphide (GaP) have been grown by remote plasma enhanced chemical vapor deposition utilizing in situ-generated phosphine precursors. The GaP forming reaction is kinetically controlled with an activation energy of 0.65 eV. The increase of the growth rate with increasing radio frequency (RF) power between 20 and 100 W is due to the combined effects of increasingly complete excitation and the spatial extension of the glow discharge toward the substrate; however, the saturation of the growth rate at even higher RF power indicates the saturation of the generation rate of phosphine precursors at this condition. Slight interdiffusion of P into Si and Si into GaP is indicated from GaP/Si heterostructures grown under similar conditions as the GaP homojunctions.

  7. Remote plasma enhanced chemical vapor deposition of GaP with in situ generation of phosphine precursors

    Science.gov (United States)

    Choi, S. W.; Lucovsky, G.; Bachmann, Klaus J.

    1993-01-01

    Thin homoepitaxial films of gallium phosphide (GaP) were grown by remote plasma enhanced chemical vapor deposition utilizing in situ generated phosphine precursors. The GaP forming reaction is kinetically controlled with an activation energy of 0.65 eV. The increase of the growth rate with increasing radio frequency (rf) power between 20 and 100 W is due to the combined effects of increasingly complete excitation and the spatial extension of the glow discharge toward the substrate, however, the saturation of the growth rate at even higher rf power indicates the saturation of the generation rate of phosphine precursors at this condition. Slight interdiffusion of P into Si and Si into GaP is indicated from GaP/Si heterostructures grown under similar conditions as the GaP homojunctions.

  8. Immobilization of carbon nanotubes on functionalized graphene film grown by chemical vapor deposition and characterization of the hybrid material

    Directory of Open Access Journals (Sweden)

    Prashanta Dhoj Adhikari

    2014-01-01

    Full Text Available We report the surface functionalization of graphene films grown by chemical vapor deposition and fabrication of a hybrid material combining multi-walled carbon nanotubes and graphene (CNT–G. Amine-terminated self-assembled monolayers were prepared on graphene by the UV-modification of oxidized groups introduced onto the film surface. Amine-termination led to effective interaction with functionalized CNTs to assemble a CNT–G hybrid through covalent bonding. Characterization clearly showed no defects of the graphene film after the immobilization reaction with CNT. In addition, the hybrid graphene material revealed a distinctive CNT–G structure and p–n type electrical properties. The introduction of functional groups on the graphene film surface and fabrication of CNT–G hybrids with the present technique could provide an efficient, novel route to device fabrication.

  9. Finite Element Analysis Modeling of Chemical Vapor Deposition of Silicon Carbide

    Science.gov (United States)

    2014-06-19

    Engineering Physics Graduate School of Engineering and Management Air Force Institute of Technology Air University Air Education and Training...deposited by chemical reaction of gas-phase precursors. Chemical reactions, often endothermic , occur in the gas phase as well as on the surfaces in the...rates in CVD are temperature dependent and are endothermic , changing the temperature of the system further [29]. The beauty of the Heat Equation is

  10. Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

    Science.gov (United States)

    Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

    2014-11-12

    Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.

  11. Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

    Science.gov (United States)

    Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

    2014-01-01

    Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism. PMID:25387603

  12. Accelerated Chemical Reactions and Organic Synthesis in Leidenfrost Droplets.

    Science.gov (United States)

    Bain, Ryan M; Pulliam, Christopher J; Thery, Fabien; Cooks, R Graham

    2016-08-22

    Leidenfrost levitated droplets can be used to accelerate chemical reactions in processes that appear similar to reaction acceleration in charged microdroplets produced by electrospray ionization. Reaction acceleration in Leidenfrost droplets is demonstrated for a base-catalyzed Claisen-Schmidt condensation, hydrazone formation from precharged and neutral ketones, and for the Katritzky pyrylium into pyridinium conversion under various reaction conditions. Comparisons with bulk reactions gave intermediate acceleration factors (2-50). By keeping the volume of the Leidenfrost droplets constant, it was shown that interfacial effects contribute to acceleration; this was confirmed by decreased reaction rates in the presence of a surfactant. The ability to multiplex Leidenfrost microreactors, to extract product into an immiscible solvent during reaction, and to use Leidenfrost droplets as reaction vessels to synthesize milligram quantities of product is also demonstrated.

  13. The Heck reaction in the production of fine chemicals

    NARCIS (Netherlands)

    Vries, Johannes G. de

    2001-01-01

    An overview is given of the use of the Heck reaction for the production of fine chemicals. Five commercial products have been identified that are produced on a scale in excess of 1 ton/year. The herbicide Prosulfuron™ is produced via a Matsuda reaction of 2-sulfonatobenzenediazonium on 3,3,3-trifluo

  14. Understanding Chemical Reaction Kinetics and Equilibrium with Interlocking Building Blocks

    Science.gov (United States)

    Cloonan, Carrie A.; Nichol, Carolyn A.; Hutchinson, John S.

    2011-01-01

    Chemical reaction kinetics and equilibrium are essential core concepts of chemistry but are challenging topics for many students, both at the high school and undergraduate university level. Visualization at the molecular level is valuable to aid understanding of reaction kinetics and equilibrium. This activity provides a discovery-based method to…

  15. Plasmonic smart dust for probing local chemical reactions.

    Science.gov (United States)

    Tittl, Andreas; Yin, Xinghui; Giessen, Harald; Tian, Xiang-Dong; Tian, Zhong-Qun; Kremers, Christian; Chigrin, Dmitry N; Liu, Na

    2013-04-10

    Locally probing chemical reactions or catalytic processes on surfaces under realistic reaction conditions has remained one of the main challenges in materials science and heterogeneous catalysis. Where conventional surface interrogation techniques usually require high-vacuum conditions or ensemble average measurements, plasmonic nanoparticles excel in extreme light focusing and can produce highly confined electromagnetic fields in subwavelength volumes without the need for complex near-field microscopes. Here, we demonstrate an all-optical probing technique based on plasmonic smart dust for monitoring local chemical reactions in real time. The silica shell-isolated gold nanoparticles that form the smart dust can work as strong light concentrators and optically report subtle environmental changes at their pinning sites on the probed surface during reaction processes. As a model system, we investigate the hydrogen dissociation and subsequent uptake trajectory in palladium with both "dust-on-film" and "film-on-dust" platforms. Using time-resolved single particle measurements, we demonstrate that our technique can in situ encode chemical reaction information as optical signals for a variety of surface morphologies. The presented technique offers a unique scheme for real-time, label-free, and high-resolution probing of local reaction kinetics in a plethora of important chemical reactions on surfaces, paving the way toward the development of inexpensive and high-output reaction sensors for real-world applications.

  16. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2014-01-01

    A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...

  17. Results of the 2010 Survey on Teaching Chemical Reaction Engineering

    Science.gov (United States)

    Silverstein, David L.; Vigeant, Margot A. S.

    2012-01-01

    A survey of faculty teaching the chemical reaction engineering course or sequence during the 2009-2010 academic year at chemical engineering programs in the United States and Canada reveals change in terms of content, timing, and approaches to teaching. The report consists of two parts: first, a statistical and demographic characterization of the…

  18. Results of the 2010 Survey on Teaching Chemical Reaction Engineering

    Science.gov (United States)

    Silverstein, David L.; Vigeant, Margot A. S.

    2012-01-01

    A survey of faculty teaching the chemical reaction engineering course or sequence during the 2009-2010 academic year at chemical engineering programs in the United States and Canada reveals change in terms of content, timing, and approaches to teaching. The report consists of two parts: first, a statistical and demographic characterization of the…

  19. On the network thermodynamics of mass action chemical reaction networks

    NARCIS (Netherlands)

    Schaft, A.J. van der; Rao, S.; Jayawardhana, B.

    In this paper we elaborate on the mathematical formulation of mass action chemical reaction networks as recently given in van der Schaft, Rao, Jayawardhana (2012). We show how the reference chemical potentials define a specific thermodynamical equilibrium, and we discuss the port-Hamiltonian

  20. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2016-11-11

    The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery.

  1. Modeling and Real-Time Process Monitoring of Organometallic Chemical Vapor Deposition of III-V Phosphides and Nitrides at Low and High Pressure

    Science.gov (United States)

    Bachmann, K. J.; Cardelino, B. H.; Moore, C. E.; Cardelino, C. A.; Sukidi, N.; McCall, S.

    1999-01-01

    The purpose of this paper is to review modeling and real-time monitoring by robust methods of reflectance spectroscopy of organometallic chemical vapor deposition (OMCVD) processes in extreme regimes of pressure. The merits of p-polarized reflectance spectroscopy under the conditions of chemical beam epitaxy (CBE) and of internal transmission spectroscopy and principal angle spectroscopy at high pressure are assessed. In order to extend OMCVD to materials that exhibit large thermal decomposition pressure at their optimum growth temperature we have designed and built a differentially-pressure-controlled (DCP) OMCVD reactor for use at pressures greater than or equal to 6 atm. We also describe a compact hard-shell (CHS) reactor for extending the pressure range to 100 atm. At such very high pressure the decomposition of source vapors occurs in the vapor phase, and is coupled to flow dynamics and transport. Rate constants for homogeneous gas phase reactions can be predicted based on a combination of first principles and semi-empirical calculations. The pressure dependence of unimolecular rate constants is described by RRKM theory, but requires variational and anharmonicity corrections not included in presently available calculations with the exception of ammonia decomposition. Commercial codes that include chemical reactions and transport exist, but do not adequately cover at present the kinetics of heteroepitaxial crystal growth.

  2. Conducting Graphite/Cellulose Composite Film as a Candidate for Chemical Vapor-Sensing Material

    Directory of Open Access Journals (Sweden)

    Kaihua Liu

    2014-07-01

    Full Text Available A type of conductive graphite/cellulose composite film used for chemical vapor-sensing material was prepared at room temperature in the ionic liquid 1-butyl-3-methylimidazolium chloride ([BMIm]Cl. Graphite was pretreated with both oxidation and reduction processes. Due to the use of N,N-carbonyldiimidazole (CDI, as a covalent cross-linking agent in [BMIm]Cl, there were limited chemical bonds between the graphite and cellulose. The composite film was analyzed using Fourier transform infrared spectroscopy (FT-IR, Raman spectroscopy, and X-ray photoelectron spectroscopy (XRD. When these conducting films were exposed to certain organic vapors, their electrical resistances quickly changed, showing gas sensitivity. The percolation threshold of the conducting film was about 5 wt%. The gas-sensing behavior of these films in solvent were the opposite of those gas-sensing materials based on a non-polar polymer matrix. A typical negative vapor coefficient (NVC was observed when the film was placed in polar organic solvents such as methanol, ethanol, and acetone.

  3. Flexible electrochemical capacitors based on polypyrrole/carbon fibers via chemical polymerization of pyrrole vapor

    Science.gov (United States)

    Yuan, Wei; Han, Gaoyi; Xiao, Yaoming; Chang, Yunzhen; Liu, Cuixian; Li, Miaoyu; Li, Yanping; Zhang, Ying

    2016-07-01

    Polypyrrole (PPy) has been deposited on the carbon fibers (CFs) via chemical oxidation of monomer vapor strategy, during which FeCl3·6H2O in acetonitrile adsorbed on CFs acts as oxidant to polymerize the pyrrole vapor. The morphologies and capacitive properties of the PPy deposited on CFs (PPy/CFs) are strongly influenced by the concentration of oxidant used in the process. The assembled flexible capacitors by using PPy/CFs as electrodes and LiCl/polyvinyl alcohol as gel electrolyte have been evaluated by cyclic voltammetry, galvanostatic charge/discharge and electrochemical impedance spectroscopy. The results show that the composites of PPy/CFs prepared by using 350 mg mL-1 FeCl3·6H2O as oxidant (PPy/CFs-350) exhibit relatively higher specific capacitance and good rate capability. Compared with PPy/CFs prepared by electrochemical deposition (retaining 5% of the initial capacitance), the PPy/CFs prepared by chemically polymerizing monomer vapor shows excellent stability (retaining 85% of initial capacitance after 5000 cycles). Furthermore, cells fabricated by PPy/CFs show a fairly good performance under various bending states, three cells of PPy/CFs-350 connected in series can light up a light emitting diode with a voltage threshold of about 2.5 V for approximate 10 min after being charged for about 3 min, revealing the potential of the cells' practical applications.

  4. On the Complexity of Reconstructing Chemical Reaction Networks

    DEFF Research Database (Denmark)

    Fagerberg, Rolf; Flamm, Christoph; Merkle, Daniel

    2013-01-01

    The analysis of the structure of chemical reaction networks is crucial for a better understanding of chemical processes. Such networks are well described as hypergraphs. However, due to the available methods, analyses regarding network properties are typically made on standard graphs derived from...... the full hypergraph description, e.g. on the so-called species and reaction graphs. However, a reconstruction of the underlying hypergraph from these graphs is not necessarily unique. In this paper, we address the problem of reconstructing a hypergraph from its species and reaction graph and show NP...

  5. Chemical reactions on solid surfaces using molecular beam techniques

    Science.gov (United States)

    Palmer, R. L.

    1980-07-01

    Thermal energy molecular beams have been used to study chemical interactions with metal surfaces. Chemisorption of simple molecules such as H2, O2, CH4, C2Hx and CO was investigated on single and polycrystalline surfaces of Pt, Ni, Co, and Ag. Kinetic parameters and reaction mechanisms were determined for model catalytic reactions including CO and C2Hx oxidation and methanation from H2/CO mixtures. Chemical reactions of NOx with CO and D2 on Pt(111) and other surfaces have been surveyed and the kinetics of NO and O2 chemisorption have been measured. The theory of adsorption/desorption kinetics is reviewed and certain deficiencies identified.

  6. MICHIGAN SOIL VAPOR EXTRACTION REMEDIATION (MISER) MODEL: A COMPUTER PROGRAM TO MODEL SOIL VAPOR EXTRACTION AND BIOVENTING OF ORGANIC CHEMICALS IN UNSATURATED GEOLOGICAL MATERIAL

    Science.gov (United States)

    Soil vapor extraction (SVE) and bioventing (BV) are proven strategies for remediation of unsaturated zone soils. Mathematical models are powerful tools that can be used to integrate and quantify the interaction of physical, chemical, and biological processes occurring in field sc...

  7. Uptake rate constants and partition coefficients for vapor phase organic chemicals using semipermeable membrane devices (SPMDs)

    Science.gov (United States)

    Cranor, W.L.; Alvarez, D.A.; Huckins, J.N.; Petty, J.D.

    2009-01-01

    To fully utilize semipermeable membrane devices (SPMDs) as passive samplers in air monitoring, data are required to accurately estimate airborne concentrations of environmental contaminants. Limited uptake rate constants (kua) and no SPMD air partitioning coefficient (Ksa) existed for vapor-phase contaminants. This research was conducted to expand the existing body of kinetic data for SPMD air sampling by determining kua and Ksa for a number of airborne contaminants including the chemical classes: polycyclic aromatic hydrocarbons, organochlorine pesticides, brominated diphenyl ethers, phthalate esters, synthetic pyrethroids, and organophosphate/organosulfur pesticides. The kuas were obtained for 48 of 50 chemicals investigated and ranged from 0.03 to 3.07??m3??g-1??d-1. In cases where uptake was approaching equilibrium, Ksas were approximated. Ksa values (no units) were determined or estimated for 48 of the chemicals investigated and ranging from 3.84E+5 to 7.34E+7. This research utilized a test system (United States Patent 6,877,724 B1) which afforded the capability to generate and maintain constant concentrations of vapor-phase chemical mixtures. The test system and experimental design employed gave reproducible results during experimental runs spanning more than two years. This reproducibility was shown by obtaining mean kua values (n??=??3) of anthracene and p,p???-DDE at 0.96 and 1.57??m3??g-1??d-1 with relative standard deviations of 8.4% and 8.6% respectively.

  8. Exact stochastic simulation of coupled chemical reactions with delays

    Science.gov (United States)

    Cai, Xiaodong

    2007-03-01

    Gillespie's exact stochastic simulation algorithm (SSA) [J. Phys. Chem. 81, 2350 (1977)] has been widely used to simulate the stochastic dynamics of chemically reacting systems. In this algorithm, it is assumed that all reactions occur instantly. While this is true in many cases, it is also possible that some chemical reactions, such as gene transcription and translation in living cells, take certain time to finish after they are initiated. Thus, the product of such reactions will emerge after certain delays. Apparently, Gillespie's SSA is not an exact algorithm for chemical reaction systems with delays. In this paper, the author develops an exact SSA for chemical reaction systems with delays, based upon the same fundamental premise of stochastic kinetics used by Gillespie in the development of his SSA. He then shows that an algorithm modified from Gillespie's SSA by Barrio et al. [PLOS Comput. Biol. 2, 1017 (2006)] is also an exact SSA for chemical reaction systems with delays, but it needs to generate more random variables than the author's algorithm.

  9. Chemical memory reactions induced bursting dynamics in gene expression.

    Science.gov (United States)

    Tian, Tianhai

    2013-01-01

    Memory is a ubiquitous phenomenon in biological systems in which the present system state is not entirely determined by the current conditions but also depends on the time evolutionary path of the system. Specifically, many memorial phenomena are characterized by chemical memory reactions that may fire under particular system conditions. These conditional chemical reactions contradict to the extant stochastic approaches for modeling chemical kinetics and have increasingly posed significant challenges to mathematical modeling and computer simulation. To tackle the challenge, I proposed a novel theory consisting of the memory chemical master equations and memory stochastic simulation algorithm. A stochastic model for single-gene expression was proposed to illustrate the key function of memory reactions in inducing bursting dynamics of gene expression that has been observed in experiments recently. The importance of memory reactions has been further validated by the stochastic model of the p53-MDM2 core module. Simulations showed that memory reactions is a major mechanism for realizing both sustained oscillations of p53 protein numbers in single cells and damped oscillations over a population of cells. These successful applications of the memory modeling framework suggested that this innovative theory is an effective and powerful tool to study memory process and conditional chemical reactions in a wide range of complex biological systems.

  10. MgB{sub 2} thin films by hybrid physical-chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Xi, X.X. [Department of Physics, Pennsylvania State University, University Park, PA 16802 (United States)]|[Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)]. E-mail: xxx4@psu.edu; Pogrebnyakov, A.V. [Department of Physics, Pennsylvania State University, University Park, PA 16802 (United States)]|[Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Xu, S.Y.; Chen, K.; Cui, Y.; Maertz, E.C. [Department of Physics, Pennsylvania State University, University Park, PA 16802 (United States); Zhuang, C.G. [Department of Physics, Pennsylvania State University, University Park, PA 16802 (United States)]|[Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)]|[Department of Physics, Peking University, Beijing 100871 (China); Li, Qi [Department of Physics, Pennsylvania State University, University Park, PA 16802 (United States); Lamborn, D.R. [Department of Chemical Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Redwing, J.M. [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States)]|[Department of Chemical Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Liu, Z.K.; Soukiassian, A.; Schlom, D.G.; Weng, X.J.; Dickey, E.C. [Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Chen, Y.B.; Tian, W.; Pan, X.Q. [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109 (United States); Cybart, S.A. [Department of Physics, University of California, Berkeley, CA 94720 (United States); Dynes, R.C. [Department of Physics, University of California, Berkeley, CA 94720 (United States)

    2007-06-01

    Hybrid physical-chemical vapor deposition (HPCVD) has been the most effective technique for depositing MgB{sub 2} thin films. It generates high magnesium vapor pressures and provides a clean environment for the growth of high purity MgB{sub 2} films. The epitaxial pure MgB{sub 2} films grown by HPCVD show higher-than-bulk T {sub c} due to tensile strain in the films. The HPCVD films are the cleanest MgB{sub 2} materials reported, allowing basic research, such as on magnetoresistance, that reveals the two-band nature of MgB{sub 2}. The carbon-alloyed HPCVD films demonstrate record-high H {sub c2} values promising for high magnetic field applications. The HPCVD films and multilayers have enabled the fabrication of high quality MgB{sub 2} Josephson junctions.

  11. Chemical vapor deposition of carbon nanotubes: a review on growth mechanism and mass production.

    Science.gov (United States)

    Kumar, Mukul; Ando, Yoshinori

    2010-06-01

    This review article deals with the growth mechanism and mass production of carbon nanotubes (CNTs) by chemical vapor deposition (CVD). Different aspects of CNT synthesis and growth mechanism are reviewed in the light of latest progresses and understandings in the field. Materials aspects such as the roles of hydrocarbon, catalyst and catalyst support are discussed. Many new catalysts and new carbon sources are described. Growth-control aspects such as the effects of temperature, vapor pressure and catalyst concentration on CNT diameter distribution and single- or multi-wall formation are explained. Latest reports of metal-catalyst-free CNT growth are considered. The mass-production aspect is discussed from the perspective of a sustainable CNT technology. Existing problems and challenges of the process are addressed with future directions.

  12. Quantum-State Controlled Chemical Reactions of Ultracold KRb Molecules

    CERN Document Server

    Ospelkaus, S; Wang, D; de Miranda, M H G; Neyenhuis, B; Quéméner, G; Julienne, P S; Bohn, J L; Jin, D S; Ye, J

    2009-01-01

    How does a chemical reaction proceed at ultralow temperatures? Can simple quantum mechanical rules such as quantum statistics, single scattering partial waves, and quantum threshold laws provide a clear understanding for the molecular reactivity under a vanishing collision energy? Starting with an optically trapped near quantum degenerate gas of polar $^{40}$K$^{87}$Rb molecules prepared in their absolute ground state, we report experimental evidence for exothermic atom-exchange chemical reactions. When these fermionic molecules are prepared in a single quantum state at a temperature of a few hundreds of nanoKelvins, we observe p-wave-dominated quantum threshold collisions arising from tunneling through an angular momentum barrier followed by a near-unity probability short-range chemical reaction. When these molecules are prepared in two different internal states or when molecules and atoms are brought together, the reaction rates are enhanced by a factor of 10 to 100 due to s-wave scattering, which does not ...

  13. Heterogeneously Catalysed Chemical Reactions in Carbon Dioxide Medium

    DEFF Research Database (Denmark)

    Musko, Nikolai E.

    In this PhD-study the different areas of chemical engineering, heterogeneous catalysis, supercritical fluids, and phase equilibrium thermodynamics have been brought together for selected reactions. To exploit the beneficial properties of supercritical fluids in heterogeneous catalysis, experimental...... studies of catalytic chemical reactions in dense and supercritical carbon dioxide have been complemented by the theoretical calculations of phase equilibria using advanced thermodynamic models. In the recent years, the use of compressed carbon dioxide as innovative, non-toxic and non-flammable, cheap......, and widely available reaction medium for many practical and industrial applications has drastically increased. Particularly attractive are heterogeneously catalysed chemical reactions. The beneficial use of CO2 is attributed to its unique properties at dense and supercritical states (at temperatures...

  14. Reaction mechanisms in the organometallic vapor phase epitaxial growth of GaAs

    Science.gov (United States)

    Larsen, C. A.; Buchan, N. I.; Stringfellow, G. B.

    1988-01-01

    The decomposition mechanisms of AsH3, trimethylgallium (TMGa), and mixtures of the two have been studied in an atmospheric-pressure flow system with the use of D2 to label the reaction products which are analyzed in a time-of-flight mass spectrometer. AsH3 decomposes entirely heterogeneously to give H2. TMGa decomposes by a series of gas-phase steps, involving methyl radicals and D atoms to produce CH3D, CH4, C2H6, and HD. TMGa decomposition is accelerated by the presence of AsH3. When the two are mixed, as in the organometallic vapor phase epitaxial growth of GaAs, both compounds decompose in concert to produce only CH4. A likely model is that of a Lewis acid-base adduct that forms and subsequently eliminates CH4.

  15. Copper-vapor-assisted chemical vapor deposition for high-quality and metal-free single-layer graphene on amorphous SiO2 substrate.

    Science.gov (United States)

    Kim, Hyungki; Song, Intek; Park, Chibeom; Son, Minhyeok; Hong, Misun; Kim, Youngwook; Kim, Jun Sung; Shin, Hyun-Joon; Baik, Jaeyoon; Choi, Hee Cheul

    2013-08-27

    We report that high-quality single-layer graphene (SLG) has been successfully synthesized directly on various dielectric substrates including amorphous SiO2/Si by a Cu-vapor-assisted chemical vapor deposition (CVD) process. The Cu vapors produced by the sublimation of Cu foil that is suspended above target substrates without physical contact catalyze the pyrolysis of methane gas and assist nucleation of graphene on the substrates. Raman spectra and mapping images reveal that the graphene formed on a SiO2/Si substrate is almost defect-free and homogeneous single layer. The overall quality of graphene grown by Cu-vapor-assisted CVD is comparable to that of the graphene grown by regular metal-catalyzed CVD on a Cu foil. While Cu vapor induces the nucleation and growth of SLG on an amorphous substrate, the resulting SLG is confirmed to be Cu-free by synchrotron X-ray photoelectron spectroscopy. The SLG grown by Cu-vapor-assisted CVD is fabricated into field effect transistor devices without transfer steps that are generally required when SLG is grown by regular CVD process on metal catalyst substrates. This method has overcome two important hurdles previously present when the catalyst-free CVD process is used for the growth of SLG on fused quartz and hexagonal boron nitride substrates, that is, high degree of structural defects and limited size of resulting graphene, respectively.

  16. Numerical modeling of chemical vapor deposition (CVD) in a horizontal reactor

    Science.gov (United States)

    Sheikholeslami, M. Z.; Jasinski, T.; Fretz, K. W.

    1988-01-01

    In the present numerical prediction of the deposition rate of silicon from silane in a CVD process, the conservation equations for mass, momentum, energy, and chemical species are solved on a staggered grid using the SIMPLE algorithm, while the rate of chemical reactions in the gas phase and on the susceptor surface is obtained from an Arrhenius rate equation. Predicted deposition rates as a function of position along the susceptor with and without the gas phase chemical reaction are compared with the available experimental and numerical data; agreement is excellent except at the leading edge of the susceptor, where the deposition rate is overpredicted.

  17. Single-molecule chemical reaction reveals molecular reaction kinetics and dynamics.

    Science.gov (United States)

    Zhang, Yuwei; Song, Ping; Fu, Qiang; Ruan, Mingbo; Xu, Weilin

    2014-06-25

    Understanding the microscopic elementary process of chemical reactions, especially in condensed phase, is highly desirable for improvement of efficiencies in industrial chemical processes. Here we show an approach to gaining new insights into elementary reactions in condensed phase by combining quantum chemical calculations with a single-molecule analysis. Elementary chemical reactions in liquid-phase, revealed from quantum chemical calculations, are studied by tracking the fluorescence of single dye molecules undergoing a reversible redox process. Statistical analyses of single-molecule trajectories reveal molecular reaction kinetics and dynamics of elementary reactions. The reactivity dynamic fluctuations of single molecules are evidenced and probably arise from either or both of the low-frequency approach of the molecule to the internal surface of the SiO2 nanosphere or the molecule diffusion-induced memory effect. This new approach could be applied to other chemical reactions in liquid phase to gain more insight into their molecular reaction kinetics and the dynamics of elementary steps.

  18. ReactionMap: an efficient atom-mapping algorithm for chemical reactions.

    Science.gov (United States)

    Fooshee, David; Andronico, Alessio; Baldi, Pierre

    2013-11-25

    Large databases of chemical reactions provide new data-mining opportunities and challenges. Key challenges result from the imperfect quality of the data and the fact that many of these reactions are not properly balanced or atom-mapped. Here, we describe ReactionMap, an efficient atom-mapping algorithm. Our approach uses a combination of maximum common chemical subgraph search and minimization of an assignment cost function derived empirically from training data. We use a set of over 259,000 balanced atom-mapped reactions from the SPRESI commercial database to train the system, and we validate it on random sets of 1000 and 17,996 reactions sampled from this pool. These large test sets represent a broad range of chemical reaction types, and ReactionMap correctly maps about 99% of the atoms and about 96% of the reactions, with a mean time per mapping of 2 s. Most correctly mapped reactions are mapped with high confidence. Mapping accuracy compares favorably with ChemAxon's AutoMapper, versions 5 and 6.1, and the DREAM Web tool. These approaches correctly map 60.7%, 86.5%, and 90.3% of the reactions, respectively, on the same data set. A ReactionMap server is available on the ChemDB Web portal at http://cdb.ics.uci.edu .

  19. Sequential Voronoi diagram calculations using simple chemical reactions

    CERN Document Server

    Costello, Ben de Lacy; Adamatzky, Andy

    2012-01-01

    In our recent paper [de Lacy Costello et al. 2010] we described the formation of complex tessellations of the plane arising from the various reactions of metal salts with potassium ferricyanide and ferrocyanide loaded gels. In addition to producing colourful tessellations these reactions are naturally computing generalised Voronoi diagrams of the plane. The reactions reported previously were capable of the calculation of three distinct Voronoi diagrams of the plane. As diffusion coupled with a chemical reaction is responsible for the calculation then this is achieved in parallel. Thus an increase in the complexity of the data input does not utilise additional computational resource. Additional benefits of these chemical reactions is that a permanent record of the Voronoi diagram calculation (in the form of precipitate free bisectors) is achieved, so there is no requirement for further processing to extract the calculation results. Previously it was assumed that the permanence of the results was also a potenti...

  20. Chemical Looping Combustion Reactions and Systems

    Energy Technology Data Exchange (ETDEWEB)

    Sarofim, Adel; Lighty, JoAnn; Smith, Philip; Whitty, Kevin; Eyring, Edward; Sahir, Asad; Alvarez, Milo; Hradisky, Michael; Clayton, Chris; Konya, Gabor; Baracki, Richard; Kelly, Kerry

    2011-07-01

    Chemical Looping Combustion (CLC) is one promising fuel-combustion technology, which can facilitate economic CO2 capture in coal-fired power plants. It employs the oxidation/reduction characteristics of a metal, or oxygen carrier, and its oxide, the oxidizing gas (typically air) and the fuel source may be kept separate. This work focused on two classes of oxygen carrier, one that merely undergoes a change in oxidation state, such as Fe3O4/Fe2O3 and one that is converted from its higher to its lower oxidation state by the release of oxygen on heating, i.e., CuO/Cu2O. This topical report discusses the results of four complementary efforts: (1) the development of process and economic models to optimize important design considerations, such as oxygen carrier circulation rate, temperature, residence time; (2) the development of high-performance simulation capabilities for fluidized beds and the collection, parameter identification, and preliminary verification/uncertainty quantification (3) the exploration of operating characteristics in the laboratory-scale bubbling bed reactor, with a focus on the oxygen carrier performance, including reactivity, oxygen carrying capacity, attrition resistance, resistance to deactivation, cost and availability (4) the identification of mechanisms and rates for the copper, cuprous oxide, and cupric oxide system using thermogravimetric analysis.

  1. The effect of carbon nanotubes on chiral chemical reactions

    Science.gov (United States)

    Rance, Graham A.; Miners, Scott A.; Chamberlain, Thomas W.; Khlobystov, Andrei N.

    2013-02-01

    The intrinsic helicity of carbon nanotubes influences the formation of chiral molecules in chemical reactions. A racemic mixture of P and M enantiomers of nanotubes affects the enantiomeric excess of the products of the autocatalytic Soai reaction proportional to the amount of nanotubes added in the reaction mixture. An intermediate complex formed between the nanotube and the organometallic reagent is essential and explains the observed correlation between the enantiomeric distribution of products and the curvature of the carbon nanostructure. This Letter establishes a key mechanism for harnessing the helicity of nanoscale carbon surfaces for preparative organic reactions.

  2. Catalytic Chemical Vapor Deposition of Methane to Carbon Nanotubes: Copper Promoted Effect of Ni/MgO Catalysts

    Directory of Open Access Journals (Sweden)

    Wen Yang

    2014-01-01

    Full Text Available The Ni/MgO and Ni-Cu/MgO catalysts were prepared by sol-gel method and used as the catalysts for synthesis of carbon nanotubes by thermal chemical vapor deposition. The effect of Cu on the carbon yield and structure was investigated, and the effects of calcination temperature and reaction temperature were also investigated. The catalysts and synthesized carbon materials were characterized by temperature programmed reduction (TPR, thermogravimetric analysis (TGA, and scanning electron microscopy (SEM. Results showed that the addition of Cu promoted the reduction of nickel species, subsequently improving the growth and yield of CNTs. Meanwhile, CNTs were synthesized by the Ni/MgO and Ni-Cu/MgO catalysts with various calcination temperatures and reaction temperatures, and results suggested that the obtained CNTs on Ni-Cu/MgO catalyst with the calcination temperature of 500°C and the reaction temperature of 650°C were of the greatest yield and quantity of 927%.

  3. Electroluminescence and photoluminescence of conjugated polymer films prepared by plasma enhanced chemical vapor deposition of naphthalene

    CERN Document Server

    Rajabi, Mojtaaba; Firouzjah, Marzieh Abbasi; Hosseini, Seyed Iman; Shokri, Babak

    2012-01-01

    Polymer light-emitting devices were fabricated utilizing plasma polymerized thin films as emissive layers. These conjugated polymer films were prepared by RF Plasma Enhanced Chemical Vapor Deposition (PECVD) using naphthalene as monomer. The effect of different applied powers on the chemical structure and optical properties of the conjugated polymers was investigated. The fabricated devices with structure of ITO/PEDOT:PSS/ plasma polymerized Naphthalene/Alq3/Al showed broadband Electroluminescence (EL) emission peaks with center at 535-550 nm. Using different structural and optical tests, connection between polymers chemical structure and optical properties under different plasma powers has been studied. Fourier transform infrared (FTIR) and Raman spectroscopies confirmed that a conjugated polymer film with a 3-D cross-linked network was developed. By increasing the power, products tended to form as highly cross-linked polymer films. Photoluminescence (PL) spectra of plasma polymers showed different excimerc ...

  4. Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions.

    Science.gov (United States)

    Latino, Diogo A R S; Aires-de-Sousa, João

    2014-01-01

    The combination of chemoinformatics approaches with NMR techniques and the increasing availability of data allow the resolution of problems far beyond the original application of NMR in structure elucidation/verification. The diversity of applications can range from process monitoring, metabolic profiling, authentication of products, to quality control. An application related to the automatic analysis of complex mixtures concerns mixtures of chemical reactions. We encoded mixtures of chemical reactions with the difference between the (1)H NMR spectra of the products and the reactants. All the signals arising from all the reactants of the co-occurring reactions were taken together (a simulated spectrum of the mixture of reactants) and the same was done for products. The difference spectrum is taken as the representation of the mixture of chemical reactions. A data set of 181 chemical reactions was used, each reaction manually assigned to one of 6 types. From this dataset, we simulated mixtures where two reactions of different types would occur simultaneously. Automatic learning methods were trained to classify the reactions occurring in a mixture from the (1)H NMR-based descriptor of the mixture. Unsupervised learning methods (self-organizing maps) produced a reasonable clustering of the mixtures by reaction type, and allowed the correct classification of 80% and 63% of the mixtures in two independent test sets of different similarity to the training set. With random forests (RF), the percentage of correct classifications was increased to 99% and 80% for the same test sets. The RF probability associated to the predictions yielded a robust indication of their reliability. This study demonstrates the possibility of applying machine learning methods to automatically identify types of co-occurring chemical reactions from NMR data. Using no explicit structural information about the reactions participants, reaction elucidation is performed without structure elucidation of

  5. A geração química de vapor em espectrometria atômica Chemical vapor generation in atomic spectrometry

    Directory of Open Access Journals (Sweden)

    Iracema Takase

    2002-12-01

    Full Text Available The historical development of atomic spectrometry techniques based on chemical vapor generation by both batch and flow injection sampling formats is presented. Detection via atomic absorption spectrometry (AAS, microwave induced plasma optical emission spectrometry (MIP-OES, inductively coupled plasma optical emission spectrometry (ICP-OES , inductively coupled plasma mass spectrometry (ICP-MS and furnace atomic nonthermal excitation spectrometry (FANES are considered. Hydride generation is separately considered in contrast to other methods of generation of volatile derivatives. Hg ¾ CVAAS (cold vapor atomic absorption spectrometry is not considered here. The current state-of-the-art, including extension, advantages and limitations of this approach is discussed.

  6. An Efficient Chemical Reaction Optimization Algorithm for Multiobjective Optimization.

    Science.gov (United States)

    Bechikh, Slim; Chaabani, Abir; Ben Said, Lamjed

    2015-10-01

    Recently, a new metaheuristic called chemical reaction optimization was proposed. This search algorithm, inspired by chemical reactions launched during collisions, inherits several features from other metaheuristics such as simulated annealing and particle swarm optimization. This fact has made it, nowadays, one of the most powerful search algorithms in solving mono-objective optimization problems. In this paper, we propose a multiobjective variant of chemical reaction optimization, called nondominated sorting chemical reaction optimization, in an attempt to exploit chemical reaction optimization features in tackling problems involving multiple conflicting criteria. Since our approach is based on nondominated sorting, one of the main contributions of this paper is the proposal of a new quasi-linear average time complexity quick nondominated sorting algorithm; thereby making our multiobjective algorithm efficient from a computational cost viewpoint. The experimental comparisons against several other multiobjective algorithms on a variety of benchmark problems involving various difficulties show the effectiveness and the efficiency of this multiobjective version in providing a well-converged and well-diversified approximation of the Pareto front.

  7. Shock-Induced Chemical Reactions in Structural Energetic Materials

    Science.gov (United States)

    Narayanan, V.; Lu, X.; Hanagud, S.

    2006-07-01

    Various powder mixtures like intermetallic mixtures and mixtures of metals and metal oxides have potential applications as structural energetic materials (SEMs). Technologies of varying the compositions and the powder sizes and their synthesis are being investigated to provide multiple desirable characteristics, like high strength and high energy content. In this paper, we formulate a model for SEMs for their application in shock conditions, in the framework of nonequilibrium thermodynamics and continuum mechanics. A mixture of Al and KClO4 is selected as the example for SEMs. A mixture, pore collapse and chemical reaction model are included. By adapting energy barriers for reaction as a function of temperature, particle size and pressure and introducing a relaxation mechanism in the reaction model, a shock-induced chemical reaction model is developed. The variation of the relaxation mechanism is also modeled. The initiation and propagation of chemical reactions are studied. The time and spatial dependency of chemical reaction on the shock wave conditions are investigated.

  8. Matrix isolation as a tool for studying interstellar chemical reactions

    Science.gov (United States)

    Ball, David W.; Ortman, Bryan J.; Hauge, Robert H.; Margrave, John L.

    1989-01-01

    Since the identification of the OH radical as an interstellar species, over 50 molecular species were identified as interstellar denizens. While identification of new species appears straightforward, an explanation for their mechanisms of formation is not. Most astronomers concede that large bodies like interstellar dust grains are necessary for adsorption of molecules and their energies of reactions, but many of the mechanistic steps are unknown and speculative. It is proposed that data from matrix isolation experiments involving the reactions of refractory materials (especially C, Si, and Fe atoms and clusters) with small molecules (mainly H2, H2O, CO, CO2) are particularly applicable to explaining mechanistic details of likely interstellar chemical reactions. In many cases, matrix isolation techniques are the sole method of studying such reactions; also in many cases, complexations and bond rearrangements yield molecules never before observed. The study of these reactions thus provides a logical basis for the mechanisms of interstellar reactions. A list of reactions is presented that would simulate interstellar chemical reactions. These reactions were studied using FTIR-matrix isolation techniques.

  9. Asymmetric chemical reactions by polarized quantum beams

    Science.gov (United States)

    Takahashi, Jun-Ichi; Kobayashi, Kensei

    One of the most attractive hypothesis for the origin of homochirality in terrestrial bio-organic compounds (L-amino acid and D-sugar dominant) is nominated as "Cosmic Scenario"; a chiral impulse from asymmetric excitation sources in space triggered asymmetric reactions on the surfaces of such space materials as meteorites or interstellar dusts prior to the existence of terrestrial life. 1) Effective asymmetric excitation sources in space are proposed as polarized quantum beams, such as circularly polarized light and spin polarized electrons. Circularly polarized light is emitted as synchrotron radiation from tightly captured electrons by intense magnetic field around neutron stars. In this case, either left-or right-handed polarized light can be observed depending on the direction of observation. On the other hand, spin polarized electrons is emitted as beta-ray in beta decay from radioactive nuclei or neutron fireballs in supernova explosion. 2) The spin of beta-ray electrons is longitudinally polarized due to parity non-conservation in the weak interaction. The helicity (the the projection of the spin onto the direction of kinetic momentum) of beta-ray electrons is universally negative (left-handed). For the purpose of verifying the asymmetric structure emergence in bio-organic compounds by polarized quantum beams, we are now carrying out laboratory simulations using circularly polarized light from synchrotron radiation facility or spin polarized electron beam from beta-ray radiation source. 3,4) The target samples are solid film or aqueous solution of racemic amino acids. 1) K.Kobayashi, K.Kaneko, J.Takahashi, Y.Takano, in Astrobiology: from simple molecules to primitive life; Ed. V.Basiuk; American Scientific Publisher: Valencia, 2008. 2) G.A.Gusev, T.Saito, V.A.Tsarev, A.V.Uryson, Origins Life Evol. Biosphere. 37, 259 (2007). 3) J.Takahashi, H.Shinojima, M.Seyama, Y.Ueno, T.Kaneko, K.Kobayashi, H.Mita, M.Adachi, M.Hosaka, M.Katoh, Int. J. Mol. Sci. 10, 3044

  10. Investigation of Electric Arc Furnace Chemical Reactions and stirring effect

    OpenAIRE

    Deng, Lei

    2012-01-01

    Chemical energy plays a big role in the process of modern Electric Arc Furnace (EAF). The objective of this study is to compare the results of chemical reaction enthalpies calculated by four different methods. In general, the “PERRY-NIST-JANAF method” is used to calculate the chemical energies. However, this method heavily depend on heat capacities of the substances which have to be deduced from  “Perry’s Chemical Engineers’ Handbook” and “NIST-JANAF Thermochemical Tables”, even the calculati...

  11. Chemical Species in the Vapor Phase of Hanford Double-Shell Tanks: Potential Impacts on Waste Tank Corrosion Processes

    Energy Technology Data Exchange (ETDEWEB)

    Felmy, Andrew R.; Qafoku, Odeta; Arey, Bruce W.; Boomer, Kayle D.

    2010-09-22

    The presence of corrosive and inhibiting chemicals on the tank walls in the vapor space, arising from the waste supernatant, dictate the type and degree of corrosion that occurs there. An understanding of how waste chemicals are transported to the walls and the affect on vapor species from changing supernatant chemistry (e.g., pH, etc.), are basic to the evaluation of risks and impacts of waste changes on vapor space corrosion (VSC). In order to address these issues the expert panel workshop on double-shell tank (DST) vapor space corrosion testing (RPP-RPT-31129) participants made several recommendations on the future data and modeling needs in the area of DST corrosion. In particular, the drying of vapor phase condensates or supernatants can form salt or other deposits at the carbon steel interface resulting in a chemical composition at the near surface substantially different from that observed directly in the condensates or the supernatants. As a result, over the past three years chemical modeling and experimental studies have been performed on DST supernatants and condensates to predict the changes in chemical composition that might occur as condensates or supernatants equilibrate with the vapor space species and dry at the carbon steel surface. The experimental studies included research on both the chemical changes that occurred as the supernatants dried as well as research on how these chemical changes impact the corrosion of tank steels. The chemical modeling and associated experimental studies were performed at the Pacific Northwest National Laboratory (PNNL) and the research on tank steel corrosion at the Savannah River National Laboratory (SRNL). This report presents a summary of the research conducted at PNNL with special emphasis on the most recent studies conducted in FY10. An overall summary of the project results as well as their broader implications for vapor space corrosion of the DST’s is given at the end of this report.

  12. Chemical vapor deposition of ceramic coatings on metals and ceramic fibers

    Science.gov (United States)

    Nable, Jun Co

    2005-07-01

    The research presented in this study consists of two major parts. The first part is about the development of ceramic coatings on metals by chemical vapor deposition (CVD) and metal-organic chemical vapor deposition (MOCVD). Ceramics such as Al2O3 and Cr2O3, are used as protective coatings for materials used at elevated temperatures (>700°C). These metal oxides either exhibit oxidation resistance or have been used as environmental bond coats. Conventional methods of coating by chemical vapor deposition requires deposition temperatures of >950°C which could damage the substrate material during the coating process. Lower deposition temperatures (400 to 600°C) by MOCVD of these metal oxides were successful on Ni metal substrates. Surface modification such as pre-oxidation and etching were also investigated. In addition, a novel approach for the CVD of TiN on metals was developed. This new approach utilizes ambient pressure conditions which lead to deposition temperatures of 800°C or lower compared to conventional CVD of TiN at 1000°C. Titanium nitride can be used as an abrasive and wear coating on cutting and grinding tools. This nitride can also serve as a diffusion coating in metals. The second major part of this research involves the synthesis of interfacial coatings on ceramic reinforcing fibers for ceramic matrix composites. Aluminum and chromium oxides were deposited onto SiC, and Al2O3-SiO 2 fibers by MOCVD. The effects of the interface coatings on the tensile strength of ceramic fibers are also discussed. New duplex interface coatings consisting of BN or TiN together with Al2O3 or ZrO 2 were also successfully deposited and evaluated on SiC fibers.

  13. Hot wire chemical vapor deposition chemistry in the gas phase and on the catalyst surface with organosilicon compounds.

    Science.gov (United States)

    Shi, Yujun

    2015-02-17

    CONSPECTUS: Hot wire chemical vapor deposition (HWCVD), also referred to as catalytic CVD (Cat-CVD), has been used to produce Si-containing thin films, nanomaterials, and functional polymer coatings that have found wide applications in microelectronic and photovoltaic devices, in automobiles, and in biotechnology. The success of HWCVD is largely due to its various advantages, including high deposition rate, low substrate temperatures, lack of plasma-induced damage, and large-area uniformity. Film growth in HWCVD is induced by reactive species generated from primary decomposition on the metal wire or from secondary reactions in the gas phase. In order to achieve a rational and efficient optimization of the process, it is essential to identify the reactive species and to understand the chemical kinetics that govern the production of these precursor species for film growth. In this Account, we report recent progress in unraveling the complex gas-phase reaction chemistry in the HWCVD growth of silicon carbide thin films using organosilicon compounds as single-source precursors. We have demonstrated that laser ionization mass spectrometry is a powerful diagnostic tool for studying the gas-phase reaction chemistry when combined with the methods of isotope labeling and chemical trapping. The four methyl-substituted silane molecules, belonging to open-chain alkylsilanes, dissociatively adsorb on W and Ta filaments to produce methyl radical and H2 molecule. Under the typical deposition pressures, with increasing number of methyl substitution, the dominant chemistry occurring in the gas phase switches from silylene/silene reactions to free-radical short chain reactions. This change in dominant reaction intermediates from silylene/silene to methyl radicals explains the observation from thin film deposition that silicon carbide films become more C-rich with a decreasing number of Si-H bonds in the four precursor molecules. In the case of cyclic monosilacyclobutanes, we have

  14. Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

    Science.gov (United States)

    Gao, Connie W.; Allen, Joshua W.; Green, William H.; West, Richard H.

    2016-06-01

    Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involving carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.

  15. Mining chemical reactions using neighborhood behavior and condensed graphs of reactions approaches.

    Science.gov (United States)

    de Luca, Aurélie; Horvath, Dragos; Marcou, Gilles; Solov'ev, Vitaly; Varnek, Alexandre

    2012-09-24

    This work addresses the problem of similarity search and classification of chemical reactions using Neighborhood Behavior (NB) and Condensed Graphs of Reaction (CGR) approaches. The CGR formalism represents chemical reactions as a classical molecular graph with dynamic bonds, enabling descriptor calculations on this graph. Different types of the ISIDA fragment descriptors generated for CGRs in combination with two metrics--Tanimoto and Euclidean--were considered as chemical spaces, to serve for reaction dissimilarity scoring. The NB method has been used to select an optimal combination of descriptors which distinguish different types of chemical reactions in a database containing 8544 reactions of 9 classes. Relevance of NB analysis has been validated in generic (multiclass) similarity search and in clustering with Self-Organizing Maps (SOM). NB-compliant sets of descriptors were shown to display enhanced mapping propensities, allowing the construction of better Self-Organizing Maps and similarity searches (NB and classical similarity search criteria--AUC ROC--correlate at a level of 0.7). The analysis of the SOM clusters proved chemically meaningful CGR substructures representing specific reaction signatures.

  16. LASER-INDUCED DECOMPOSITION OF METAL CARBONYLS FOR CHEMICAL VAPOR DEPOSITION OF MICROSTRUCTURES

    OpenAIRE

    1989-01-01

    Tungsten and nickel carbonyls were used to produce metal microstructures by laser-induced chemical vapor deposition (CVD) on various substrates. The deposition rate of microstructures produced by thermodecomposition of W(CO)6 on Si substrates heated with a cw Ar+ laser beam was relatively low (10 to 30 nm/s) even at high temperatures (above 900°C). Ni microstructures were deposited on quartz substrates irradiated with a CO2 laser beam. Relatively high laser powers were needed to heat the Ni s...

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

    Directory of Open Access Journals (Sweden)

    W. H. Jiao

    2012-06-01

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

  18. MgB2 superconducting whiskers synthesized by using the hybrid physical-chemical vapor deposition.

    Science.gov (United States)

    Wang, Yazhou; Zhuang, Chenggang; Gao, Jingyun; Shan, Xudong; Zhang, Jingmin; Liao, Zhimin; Xu, Hongjun; Yu, Dapeng; Feng, Qingrong

    2009-02-25

    In this work, MgB(2) whiskers were fabricated on a copper substrate by using the hybrid physical-chemical vapor deposition, which was one of the most effective ways to make high quality pure MgB(2) films, with the possible growth mechanism discussed. The whiskers are hexagonal and conelike and grow along the [0001] direction with a single-crystal structure. The onset transition temperature is approximately 39 K, which is among the best in the published nanostructure MgB(2) papers. Fabrication of nanoscale MgB(2) whiskers provides the fundamental understanding of the effect of dimensionality and size on superconductivity.

  19. MgB2 ultrathin films fabricated by hybrid physical chemical vapor deposition and ion milling

    Science.gov (United States)

    Acharya, Narendra; Wolak, Matthäus A.; Tan, Teng; Lee, Namhoon; Lang, Andrew C.; Taheri, Mitra; Cunnane, Dan; Karasik, Boris. S.; Xi, X. X.

    2016-08-01

    In this letter, we report on the structural and transport measurements of ultrathin MgB2 films grown by hybrid physical-chemical vapor deposition followed by low incident angle Ar ion milling. The ultrathin films as thin as 1.8 nm, or 6 unit cells, exhibit excellent superconducting properties such as high critical temperature (Tc) and high critical current density (Jc). The results show the great potential of these ultrathin films for superconducting devices and present a possibility to explore superconductivity in MgB2 at the 2D limit.

  20. Synthesis and characterization of well-aligned carbon nitrogen nanotubes by microwave plasma chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Well-aligned carbon nitrogen nanotube films have been synthesized successfully on mesoporous silica substrates by microwave plasma chemical vapor deposition (MWPCVD) method. Studies on their morphology, structure, and composition by scanning electron microscopy (SEM), transmission electron microscopy (TEM), and energy dispersive X-ray spectroscopy (EDX), respectively, indicate that these nanotubes consist of linearly polymerized carbon nitrogen nanobells, and the nitrogen atoms have been doped into carbon netweork to form a new structure C1-xNx (x=0.16±0.01). X-ray photoelectron spectroscopy (XPS) results of the samples further demonstrate that carbon bonds covalently with nitrogen in all the carbon nitrogen nanotube films.

  1. Synthesis and oxidation behavior of boron-substituted carbon powders by hot filament chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Boron-substituted carbon powder, BxC1-x with x up to 0.17, has been successfully synthesized by hot filament chemical vapor deposition. The boron concentration in prepared BxC1-x samples can be controlled by varying the relative proportions of methane and diborane. X-ray diffraction, transmission electron microscopy, and electron energy loss spectrum confirm the successful synthesis of an amorphous BC5 compound, which consists of 10―20 nm particles with disk-like morphology. Thermogravimetry measurement shows that BC5 compound starts to oxidize ap-proximately at 620℃ and has a higher oxidation resistance than carbon.

  2. In-situ preparation of polymer-coated alumina nanopowders by chemical vapor synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Schallehn, M.; Winterer, M.; Weirich, T.E.; Hahn, H. [Inst. of Materials Science, Darmstadt Univ. of Technology, Darmstadt (Germany); Keiderling, U. [Hahn-Meitner-Inst., Berlin (Germany)

    2003-01-01

    Nanocrystalline alumina particles coated with polyethylene have been prepared by a two-step chemical vapor synthesis (CVS) process using a hot-wall reactor to synthesize the nanocrystalline alumina core, and a RF plasma reactor for the subsequent polymer coating. The particle radius is about 4 nm, with the radius of the ceramic core being about 2.5 nm and the coating thickness about 1.5 nm. The powders have been characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET), small-angle neutron scattering (SANS), and high-resolution transmission electron microscopy (HRTEM). (orig.)

  3. High efficiency AIGaAs/Si monolithic tandem solar cell grown by metalorganic chemical vapor deposition

    OpenAIRE

    Tetsuo, Soga; T.", "Kato; M., Yang; Masayoshi, Umeno; Takashi, Jimbo

    1995-01-01

    The improvements of the AlGaAs solar cell grown on the Si substrate and the AlGaAs/Si tandem solar cell by metalorganic chemical vapor deposition have been investigated. The active‐area conversion efficiency of the Al0.1Ga0.9As solar cell on the Si substrate as high as 12.9% has been obtained by improving the growth sequence and adopting an Al compositionally graded band emitter layer. A high efficiency monolithic AlGaAs/Si tandem solar cell with the active‐area conversion efficiency of 19.9%...

  4. Studies on non-oxide coating on carbon fibers using plasma enhanced chemical vapor deposition technique

    Science.gov (United States)

    Patel, R. H.; Sharma, S.; Prajapati, K. K.; Vyas, M. M.; Batra, N. M.

    2016-05-01

    A new way of improving the oxidative behavior of carbon fibers coated with SiC through Plasma Enhanced Chemical Vapor Deposition technique. The complete study includes coating of SiC on glass slab and Stainless steel specimen as a starting test subjects but the major focus was to increase the oxidation temperature of carbon fibers by PECVD technique. This method uses relatively lower substrate temperature and guarantees better stoichiometry than other coating methods and hence the substrate shows higher resistance towards mechanical and thermal stresses along with increase in oxidation temperature.

  5. Synthesis of carbon nanotube array using corona discharge plasma-enhanced chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A corona discharge plasma-enhanced chemical vapor deposition with the features of atmospheric pressure and low temperature has been developed to synthesize the carbon nanotube array. The array was synthesized from methane and hydrogen mixture in anodic aluminum oxide template channels in that cobalt was electrodeposited at the bottom. The characterization results by the scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy and Raman spectroscopy indicate that the array consists of carbon nanotubes with the diameter of about 40 nm and the length of more than 4 -m, and the carbon nanotubes are mainly restrained within the channels of templates.

  6. Growth of straight carbon nanotubes by simple thermal chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    ZOU Xiao-ping; H. ABE; T. SHIMIZU; A. ANDO; H. TOKUMOTO; ZHU Shen-ming; ZHOU Hao-shen

    2006-01-01

    Straight carbon nanotubes (CNTs) were achieved by simple thermal chemical vapor deposition(STCVD) catalyzed by Mo-Fe alloy catalyst on silica supporting substrate at 700 ℃. High-resolution transmission electron microscopy images show that the straight CNTs are well graphitized with no attached amorphous carbon. Mo-Fe alloy catalyst particles play a very crucial role in the growth of straight CNTs. The straight carbon nanotubes contain much less defects than the curved nanotubes and might have potential applications for nanoelectrical devices in the future. The simple synthesis of straight CNTs may have benefit for large-scale productions.

  7. MgB2 ultrathin films fabricated by hybrid physical chemical vapor deposition and ion milling

    Directory of Open Access Journals (Sweden)

    Narendra Acharya

    2016-08-01

    Full Text Available In this letter, we report on the structural and transport measurements of ultrathin MgB2 films grown by hybrid physical-chemical vapor deposition followed by low incident angle Ar ion milling. The ultrathin films as thin as 1.8 nm, or 6 unit cells, exhibit excellent superconducting properties such as high critical temperature (Tc and high critical current density (Jc. The results show the great potential of these ultrathin films for superconducting devices and present a possibility to explore superconductivity in MgB2 at the 2D limit.

  8. Self-catalytic growth of tin oxide nanowires by chemical vapor deposition process

    CSIR Research Space (South Africa)

    Thabethe, BS

    2013-01-01

    Full Text Available Corporation Journal of Nanomaterials Volume 2013, Article ID 712361, 7 pages http://dx.doi.org/10.1155/2013/712361 Research Article Self-Catalytic Growth of Tin Oxide Nanowires by Chemical Vapor Deposition Process Bongani S. Thabethe,1,2 Gerald F. Malgas,1... Department of Physics, University of the Western Cape, Private Bag X17, Bellville 7535, South Africa Correspondence should be addressed to Gerald F. Malgas; gmalgas@csir.co.za and David E. Motaung; dmotaung@csir.co.za Received 20 February 2013; Accepted 10...

  9. Chemical Vapor Deposition of Phosphorous- and Boron-Doped Graphene Using Phenyl-Containing Molecules.

    Science.gov (United States)

    Mekan Ovezmyradov; Magedov, Igor V; Frolova, Liliya V; Chandler, Gary; Garcia, Jill; Bethke, Donald; Shaner, Eric A; Kalugin, Nikolai G

    2015-07-01

    Simultaneous chemical vapor deposition (CVD) of graphene and "in-situ" phosphorous or boron doping of graphene was accomplished using Triphenylphosphine (TPP) and 4-Methoxyphenylboronic acid (4-MPBA). The TPP and 4-MPBA molecules were sublimated and supplied along with CH4 molecules during graphene growth at atmospheric pressure. The grown graphene samples were characterized using Raman spectroscopy. Phosphorous and boron presence in phosphorous and boron doped graphene was confirmed with Auger electron spectroscopy. The possibility of obtaining phosphorous and boron doped graphene using solid-source molecule precursors via CVD can lead to an easy and rapid production of modified large area graphene.

  10. Shape correction of optical surfaces using plasma chemical vaporization machining with a hemispherical tip electrode.

    Science.gov (United States)

    Takino, Hideo; Yamamura, Kazuya; Sano, Yasuhisa; Mori, Yuzo

    2012-01-20

    We propose a plasma chemical vaporization machining device with a hemispherical tip electrode for optical fabrication. Radio-frequency plasma is generated close to the electrode under atmospheric conditions, and a workpiece is scanned relative to the stationary electrode under three-axis motion control to remove target areas on a workpiece surface. Experimental results demonstrate that surface removal progresses although process gas is not forcibly supplied to the plasma. The correction of shape errors on conventionally polished spheres is performed. As a result, highly accurate smooth surfaces with the desired rms shape accuracy of 3 nm are successfully obtained, which confirms that the device is effective for the fabrication of optics.

  11. In situ observations during chemical vapor deposition of hexagonal boron nitride on polycrystalline copper

    DEFF Research Database (Denmark)

    Kidambi, Piran R.; Blume, Raoul; Kling, Jens

    2014-01-01

    Using a combination of complementary in situ X-ray photoelectron spectroscopy and X-ray diffraction, we study the fundamental mechanisms underlying the chemical vapor deposition (CVD) of hexagonal boron nitride (h-BN) on polycrystalline Cu. The nucleation and growth of h-BN layers is found to occur...... processing, and that this negatively affects the stability of h-BN on the catalyst. For extended air exposure Cu oxidation is observed, and upon re-heating in vacuum an oxygen-mediated disintegration of the h-BN film via volatile boron oxides occurs. Importantly, this disintegration is catalyst mediated, i...

  12. Fabrication of Isotropic Pyrocarbon at 1400℃ by Thermal Gradient Chemical Vapor Deposition Apparatus

    Institute of Scientific and Technical Information of China (English)

    GUO Lingjun; ZHANG Dongsheng; LI Kezhi; LI Hejun

    2009-01-01

    An experiment was designed to prepare isotropic pyrocarbon by thermal gradient chemical vapor deposition apparatus.The deposition was performed under ambient atmosphere at 1400℃,with natural gas volume flow of 3.5 m~3/h for 80 h.The results show that the thickness and the bulk density of the deposit are about 1.95 g/cm~3 and 10 mm,respectively.The microstructure of the deposit was examined by polarized light microscopy and scanning electron microscopy,which shows that the deposit is constituted of sphere isotropic pyrocarbon,pebble pyrocarbon and laminar pyrocarbon.

  13. Hot-Wire Chemical Vapor Deposition of Few-Layer Graphene on Copper Substrates

    Science.gov (United States)

    Soler, Víctor-Manuel Freire; Badia-Canal, Jordi; Roca, Carles Corbella; Miralles, Esther Pascual; Serra, Enric Bertran; Bella, José-Luís Andújar

    2013-01-01

    Chemical vapor deposition (CVD) of graphene on copper is an efficient technology for producing high-quality graphene for large areas. The objective of this work is to deposit graphene/few-layer graphene (FLG) using different types of copper substrate by a new hot-wire CVD process. We carried out the processes at temperatures below 1000 °C with acetylene (C2H2) as a precursor gas. After a general characterization of the samples, the results mostly indicate the formation of FLG on copper samples by this method. Nevertheless, the presence of pure, crystalline, and sufficiently flat surfaces is needed for depositing high-quality graphene layers.

  14. Synthesis and Characterization of Tin(IV) Oxide Obtained by Chemical Vapor Deposition Method

    Science.gov (United States)

    Nagirnyak, Svitlana V.; Lutz, Victoriya A.; Dontsova, Tatiana A.; Astrelin, Igor M.

    2016-07-01

    The effect of precursors on the characteristics of tin oxide obtained by chemical vapor deposition (CVD) method was investigated. The synthesis of nanosized tin(IV) oxide was carried out with the use of two different precursors: tin(II) oxalate obtained using tin chloride(II) and oxalic acid; tin(II) oxalate obtained using tin chloride(II); and ammonium oxalate. The synthesized tin(IV) oxide samples were studied by electron microscopy, X-ray diffraction and optical spectra. The lattice parameters of tin(IV) oxide samples were defined, the bandgap of samples were calculated.

  15. Synthesis and Characterization of Tin(IV) Oxide Obtained by Chemical Vapor Deposition Method

    OpenAIRE

    Nagirnyak, Svitlana V.; Lutz, Victoriya A.; Dontsova, Tatiana A.; Astrelin, Igor M.

    2016-01-01

    The effect of precursors on the characteristics of tin oxide obtained by chemical vapor deposition (CVD) method was investigated. The synthesis of nanosized tin(IV) oxide was carried out with the use of two different precursors: tin(II) oxalate obtained using tin chloride(II) and oxalic acid; tin(II) oxalate obtained using tin chloride(II); and ammonium oxalate. The synthesized tin(IV) oxide samples were studied by electron microscopy, X-ray diffraction and optical spectra. The lattice parame...

  16. High-purity cobalt thin films with perpendicular magnetic anisotropy prepared by chemical vapor deposition

    Science.gov (United States)

    Ootera, Yasuaki; Shimada, Takuya; Kado, Masaki; Quinsat, Michael; Morise, Hirofumi; Nakamura, Shiho; Kondo, Tsuyoshi

    2015-11-01

    A study of the chemical vapor deposition (CVD) of high-purity cobalt thin films is described. The Co layer prepared by a thermal CVD technique with a Pt/Ta underlayer and a Pt cap layer shows a saturation magnetization (Ms) of ∼1.8 T and perpendicular magnetic anisotropy (PMA) with an anisotropy energy (Ku) of ∼105 J/m3. The cobalt thickness dependence of Ku reveals that the interfacial anisotropy at the Pt/Co interface is most likely the origin of the obtained PMA.

  17. Synthesize of N-doped Carbon nanotube according to gas flow rate by Chemical Vapor Deposition

    Science.gov (United States)

    Kim, J. B.; Kim, C. D.; Kong, S. J.; Kim, J. H.; Min, B. K.; Jung, W. S.; Lee, H. R.

    2011-12-01

    Nitrogen-doped (N-doped) Carbon nanotubes (CNTs) have been prepared by Thermal Chemical Vapor Deposition (CVD). As doping accompanies with the recombination of carbon atoms into CNTs in the CVD process, N atoms can be substitutionally doped into the CNTs lattice, which is hard to realize by other synthetic methods. The synthesis technique and the characteristic analysis of N-doped CNT will move up the industrialization and the basic study of CNT. We will elucidate the basic properties of CNT such as the structural characteristics of the N-doped CNT material and study for the industrial application of the N-doped CNTs to the electrode of fuel cell.

  18. Time variant layer control in atmospheric pressure chemical vapor deposition based growth of graphene

    KAUST Repository

    Qaisi, Ramy M.

    2013-04-01

    Graphene is a semi-metallic, transparent, atomic crystal structure material which is promising for its high mobility, strength and transparency - potentially applicable for radio frequency (RF) circuitry and energy harvesting and storage applications. Uniform (same number of layers), continuous (not torn or discontinuous), large area (100 mm to 200 mm wafer scale), low-cost, reliable growth are the first hand challenges for its commercialization prospect. We show a time variant uniform (layer control) growth of bi- to multi-layer graphene using atmospheric chemical vapor deposition system. We use Raman spectroscopy for physical characterization supported by electrical property analysis. © 2013 IEEE.

  19. Observation of growth modes during metal-organic chemical vapor deposition of GaN

    Energy Technology Data Exchange (ETDEWEB)

    Stephenson, G.B.; Eastman, J.A.; Thompson, C.; Auciello, O.; Thompson, L.J. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Munkholm, A. [Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Fini, P.; DenBaars, S.P.; Speck, J.S. [Materials Department, University of California, Santa Barbara, California 93106 (United States)

    1999-05-01

    We present real-time surface x-ray scattering measurements during homoepitaxial growth of GaN by metal-organic chemical vapor deposition. We observed intensity oscillations corresponding to the completion of each monolayer during layer-by-layer growth. The growth rate was found to be temperature independent and Ga-transport limited. Transitions between step-flow, layer-by-layer, and three-dimensional growth modes were determined as a function of temperature and growth rate. {copyright} {ital 1999 American Institute of Physics.}

  20. Low-temperature deposition of crystalline silicon nitride nanoparticles by hot-wire chemical vapor deposition

    Science.gov (United States)

    Kim, Chan-Soo; Youn, Woong-Kyu; Lee, Dong-Kwon; Seol, Kwang-Soo; Hwang, Nong-Moon

    2009-07-01

    The nanocrystalline alpha silicon nitride (α-Si 3N 4) was deposited on a silicon substrate by hot-wire chemical vapor deposition at the substrate temperature of 700 °C under 4 and 40 Torr at the wire temperatures of 1430 and 1730 °C, with a gas mixture of SiH 4 and NH 3. The size and density of crystalline nanoparticles on the substrate increased with increasing wire temperature. With increasing reactor pressure, the crystallinity of α-Si 3N 4 nanoparticles increased, but the deposition rate decreased.

  1. High Quality SiGe Layer Deposited by a New Ultrahigh Vacuum Chemical Vapor Deposition System

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    An ultrahigh vacuum chemical vapor deposition (UHV/CVD) system is developed and the details of its construction and operation are reported. Using high purity SiH4 and GeH4 reactant gases,the Si0.82Ge0.18 layer is deposited at 550℃. With the measurements by double crystal X-ray diffraction (DCXRD), transmission electron microscopy (TEM) and Rutherford backscattering spectroscopy (RBS) techniques, it is shown that the crystalline quality of the SiGe layer is good,and the underlying SiGe/Si heterointerface is sharply defined.

  2. An Investigation on the Formation of Carbon Nanotubes by Two-Stage Chemical Vapor Deposition

    Directory of Open Access Journals (Sweden)

    M. S. Shamsudin

    2012-01-01

    Full Text Available High density of carbon nanotubes (CNTs has been synthesized from agricultural hydrocarbon: camphor oil using a one-hour synthesis time and a titanium dioxide sol gel catalyst. The pyrolysis temperature is studied in the range of 700–900°C at increments of 50°C. The synthesis process is done using a custom-made two-stage catalytic chemical vapor deposition apparatus. The CNT characteristics are investigated by field emission scanning electron microscopy and micro-Raman spectroscopy. The experimental results showed that structural properties of CNT are highly dependent on pyrolysis temperature changes.

  3. Structural simplification of chemical reaction networks in partial steady states.

    Science.gov (United States)

    Madelaine, Guillaume; Lhoussaine, Cédric; Niehren, Joachim; Tonello, Elisa

    2016-11-01

    We study the structural simplification of chemical reaction networks with partial steady state semantics assuming that the concentrations of some but not all species are constant. We present a simplification rule that can eliminate intermediate species that are in partial steady state, while preserving the dynamics of all other species. Our simplification rule can be applied to general reaction networks with some but few restrictions on the possible kinetic laws. We can also simplify reaction networks subject to conservation laws. We prove that our simplification rule is correct when applied to a module of a reaction network, as long as the partial steady state is assumed with respect to the complete network. Michaelis-Menten's simplification rule for enzymatic reactions falls out as a special case. We have implemented an algorithm that applies our simplification rules repeatedly and applied it to reaction networks from systems biology.

  4. Functionalized bioinspired microstructured optical fiber pores for applications in chemical vapor sensing

    Science.gov (United States)

    Calkins, Jacob A.

    Chemical vapor sensing for defense, homeland security, environmental, and agricultural application is a challenge, which due combined requirements of ppt sensitivity, high selectivity, and rapid response, cannot be met using conventional analytical chemistry techniques. New sensing approaches and platforms are necessary in order to make progress in this rapidly evolving field. Inspired by the functionalized nanopores on moth sensilla hairs that contribute to the high selectivity and sensitivity of this biological system, a chemical vapor sensor based on the micro to nanoscale pores in microstructured optical fibers (MOFs) was designed. This MOF based chemical vapor sensor design utilizes MOF pores functionalized with organic self-assembled monolayers (SAMs) for selectivity and separations and a gold plasmonic sensor for detection and discrimination. Thin well-controlled gold films in MOF pores are critical components for the fabrication of structured plasmonic chemical vapor sensors. Thermal decomposition of dimethyl Au(II) trifluoroacetylacetonate dissolved in near-critical CO2 was used to deposit gold island films within the MOF pores. Using a 3mercatopropyltrimethoxysilane adhesion layer, continuous gold thin films as thin as 20--30 nm were deposited within MOF pores as small as 500 nm in diameter. The gold island films proved to be SERS active and were used to detect 900 ppt 2,4 DNT vapor in high pressure nitrogen and 6 ppm benzaldehyde. MOF based waveguide Raman (WGR), which can probe the air/silica interface between a waveguiding core and surrounding pores, was developed to detect and characterize SAMs and other thin films deposited in micro to nanoscale MOF pores. MOF based WGR was used to characterize an octadecyltrichlorosilane (OTS) SAM deposited in 1.6 mum diameter pores iv to demonstrate that the SAM was well-formed, uniform along the pore length, and only a single layer. MOF based WGR was used to detect a human serum albumin monolayer deposited on the

  5. STM CONTROL OF CHEMICAL REACTIONS: Single-Molecule Synthesis

    Science.gov (United States)

    Hla, Saw-Wai; Rieder, Karl-Heinz

    2003-10-01

    The fascinating advances in single atom/molecule manipulation with a scanning tunneling microscope (STM) tip allow scientists to fabricate atomic-scale structures or to probe chemical and physical properties of matters at an atomic level. Owing to these advances, it has become possible for the basic chemical reaction steps, such as dissociation, diffusion, adsorption, readsorption, and bond-formation processes, to be performed by using the STM tip. Complete sequences of chemical reactions are able to induce at a single-molecule level. New molecules can be constructed from the basic molecular building blocks on a one-molecule-at-a-time basis by using a variety of STM manipulation schemes in a systematic step-by-step manner. These achievements open up entirely new opportunities in nanochemistry and nanochemical technology. In this review, various STM manipulation techniques useful in the single-molecule reaction process are reviewed, and their impact on the future of nanoscience and technology are discussed.

  6. Growth and photoluminescence of Si-SiOx nanowires by catalyst-free chemical vapor deposition technique

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Yue [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Luo, Ruiying, E-mail: ryluo@buaa.edu.cn [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); School of Materials Science and Engineering, Shanxi University of Technology, Hanzhong 723000 (China); Shang, Haidong [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China)

    2016-04-15

    Graphical abstract: - Highlights: • The Si-SiOx NWs were successfully synthesized via a one-step catalyst-free CVD method using TEOS as the precursor. • The Si-SiOx NWs had a core–shell structure with Si as the inner crystalline cores and SiOx as the outer amorphous layer. • The formation of Si-SiOx NWs was implemented by the non-classical crystallization mechanism. • The Si-SiOx NWs spontaneously self-assembled from the building block of charged nanoparticles. • The Si-SiOx NWs showed their potential applications in UV emission and visible light emission devices. - Abstract: We developed a one-step catalyst-free chemical vapor deposition process to synthesize Si-SiOx nanowires using tetraethoxysilane as the precursor. Observations using scanning electron microscopy showed that the Si-SiOx nanowires were 20–50 nm in diameter and tens of microns in length. The high-resolution transmission electron microscope analysis and X-ray diffraction demonstrated that the nanowires consisted of crystal silicon and amorphous SiOx. The Si and O with an atomic ratio of the Si-SiOx NWs were 1:1.2 according to the energy dispersion X-ray spectroscope. A systematic study on the effect of the growth conditions, such as reaction temperature, the reaction time, and the TEOS vapor flow rate was performed. The formation of Si-SiOx nanowires was implemented by the non-classical crystallization mechanism. The charged nanoparticles acting as building blocks self-assembled into nanowires. The photoluminescence measurements were carried out and showed that the Si-SiOx nanowires emitted stable ultraviolet and green luminescence excited by ultraviolet light.

  7. The thermodynamic natural path in chemical reaction kinetics

    Directory of Open Access Journals (Sweden)

    Moishe garfinkle

    2000-01-01

    Full Text Available The Natural Path approach to chemical reaction kinetics was developed to bridge the considerable gap between the Mass Action mechanistic approach and the non-mechanistic irreversible thermodynamic approach. The Natural Path approach can correlate empirical kinetic data with a high degree precision, as least equal to that achievable by the Mass-Action rate equations, but without recourse mechanistic considerations. The reaction velocities arising from the particular rate equation chosen by kineticists to best represent the kinetic behavior of a chemical reaction are the natural outcome of the Natural Path approach. Moreover, by virtue of its thermodynamic roots, equilibrium thermodynamic functions can be extracted from reaction kinetic data with considerable accuracy. These results support the intrinsic validity of the Natural Path approach.

  8. ReactionPredictor: prediction of complex chemical reactions at the mechanistic level using machine learning.

    Science.gov (United States)

    Kayala, Matthew A; Baldi, Pierre

    2012-10-22

    Proposing reasonable mechanisms and predicting the course of chemical reactions is important to the practice of organic chemistry. Approaches to reaction prediction have historically used obfuscating representations and manually encoded patterns or rules. Here we present ReactionPredictor, a machine learning approach to reaction prediction that models elementary, mechanistic reactions as interactions between approximate molecular orbitals (MOs). A training data set of productive reactions known to occur at reasonable rates and yields and verified by inclusion in the literature or textbooks is derived from an existing rule-based system and expanded upon with manual curation from graduate level textbooks. Using this training data set of complex polar, hypervalent, radical, and pericyclic reactions, a two-stage machine learning prediction framework is trained and validated. In the first stage, filtering models trained at the level of individual MOs are used to reduce the space of possible reactions to consider. In the second stage, ranking models over the filtered space of possible reactions are used to order the reactions such that the productive reactions are the top ranked. The resulting model, ReactionPredictor, perfectly ranks polar reactions 78.1% of the time and recovers all productive reactions 95.7% of the time when allowing for small numbers of errors. Pericyclic and radical reactions are perfectly ranked 85.8% and 77.0% of the time, respectively, rising to >93% recovery for both reaction types with a small number of allowed errors. Decisions about which of the polar, pericyclic, or radical reaction type ranking models to use can be made with >99% accuracy. Finally, for multistep reaction pathways, we implement the first mechanistic pathway predictor using constrained tree-search to discover a set of reasonable mechanistic steps from given reactants to given products. Webserver implementations of both the single step and pathway versions of Reaction

  9. Phase relations and chemical vapor transport of hexagonal indium tungsten bronze In{sub x}WO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Steiner, Udo, E-mail: steiner@mw.htw-dresden.de

    2014-08-25

    Highlights: • Phase relations of hexagonal bronze In{sub x}WO{sub 3} with neighboring phases. • Chemical vapor transport experiments using NH{sub 4}Cl as transport agent. • Single crystals of In{sub x}WO{sub 3} up to a few mm in size were prepared. • Selective synthesis of crystals of the indium poor and indium rich phase boundary. - Abstract: Phase pure powder samples of hexagonal indium tungsten bronze In{sub x}WO{sub 3} (x = 0.25–0.35) were synthesized by solid state reaction at 1173 K. The phase relations of In{sub x}WO{sub 3} with neighboring binary and ternary phases were determined in the phase diagram In–W–O. Systematic chemical vapor transport experiments were carried out on source materials with compositions corresponding to miscellaneous two-phase and three-phase regions using NH{sub 4}X (X = Cl, Br, I) as transport agent. Crystals of hexagonal indium tungsten bronze were deposited beside In{sub 2}W{sub 3}O{sub 12} with composition corresponding to the indium poor phase boundary and dimensions up to a few mm in a temperature gradient 1173 K → 1073 K starting from ternary mixtures In{sub x}WO{sub 3}/In{sub 2}W{sub 3}O{sub 12}/In{sub 0.02}WO{sub 3}. Sole deposition of In{sub x}WO{sub 3} single crystals with composition x ≈ 0.33 was observed from ternary mixtures In{sub x}WO{sub 3}/W{sub 18}O{sub 49}/WO{sub 2} with a migration rate of about 0.5 mg/h (transport agent NH{sub 4}Cl)

  10. Chemical reaction path modeling of hydrothermal processes on Mars: Preliminary results

    Science.gov (United States)

    Plumlee, Geoffrey S.; Ridley, W. Ian

    1992-01-01

    Hydrothermal processes are thought to have had significant roles in the development of surficial mineralogies and morphological features on Mars. For example, a significant proportion of the Martian soil could consist of the erosional products of hydrothermally altered impact melt sheets. In this model, impact-driven, vapor-dominated hydrothermal systems hydrothermally altered the surrounding rocks and transported volatiles such as S and Cl to the surface. Further support for impact-driven hydrothermal alteration on Mars was provided by studies of the Ries crater, Germany, where suevite deposits were extensively altered to montmorillonite clays by inferred low-temperature (100-130 C) hydrothermal fluids. It was also suggested that surface outflow from both impact-driven and volcano-driven hydrothermal systems could generate the valley networks, thereby eliminating the need for an early warm wet climate. We use computer-driven chemical reaction path calculation to model chemical processes which were likely associated with postulated Martian hydrothermal systems.

  11. Flow-Injection Responses of Diffusion Processes and Chemical Reactions

    DEFF Research Database (Denmark)

    Andersen, Jens Enevold Thaulov

    2000-01-01

    The technique of Flow-injection Analysis (FIA), now aged 25 years, offers unique analytical methods that are fast, reliable and consuming an absolute minimum of chemicals. These advantages together with its inherent feasibility for automation warrant the future applications of FIA as an attractive...... be used in the resolution of FIA profiles to obtain information about the content of interference’s, in the study of chemical reaction kinetics and to measure absolute concentrations within the FIA-detector cell....

  12. Chemical sensing of copper phthalocyanine sol-gel glass through organic vapors

    Energy Technology Data Exchange (ETDEWEB)

    Ridhi, R.; Gawri, Isha; Abbas, Saeed J.; Saini, G. S. S.; Tripathi, S. K. [Department of Physics, Center of Advanced Study in Physics, Panjab University, Chandigarh-160 014 (INDIA) Fax: +91-172-2783336; Tel.:+91-172-2544362 (India)

    2015-05-15

    The sensitivities of metallophthalocyanine to vapor phase electron donors has gained significance in many areas and disciplines due to their sensing properties and ease of operation. In the present study the interaction mechanism of organic vapors in Copper Phthalocyanine (CuPc) sol-gel glass has been studied. The interaction mechanism is affected by many factors like morphology, electrical or optical properties of film. CuPc sol-gel glass has been synthesized using chemical route sol-gel method. Its structural characterization was conducted using XRD and the amorphous nature of the silicate glass was observed with characteristic α polymorph phase of CuPc at around 6.64° with 13.30Å interplanar spacing. The size of the particle as determined using Debbye Scherre’s formula comes out around 15.5 nm. The presence of α phase of CuPc was confirmed using FTIR with the appearance of crystal parameter marker band at 787 cm-1. Apart from this A2u and Eu symmetry bands of CuPc have also been observed. The UV absorption spectrum of CuPc exhibits absorption peaks owing to π→ π* and n→ π* transitions. A blue shift in the prepared CuPc glass has been observed as compared to the dopant CuPc salt indicating increase of band gap. A split in B (Soret) band and Q band appears as observed with the help of Lorentzian fitting. CuPc sol gel glass has been exposed with chemical vapors of Methanol, Benzene and Bromine individually and the electrical measurements have been carried out. These measurements show the variation in conductivity and the interaction mechanism has been analyzed.

  13. Nanowatt chemical vapor detection with a self-sensing, piezoelectric microcantilever array

    Science.gov (United States)

    Adams, J. D.; Parrott, G.; Bauer, C.; Sant, T.; Manning, L.; Jones, M.; Rogers, B.; McCorkle, D.; Ferrell, T. L.

    2003-10-01

    The portability, compactness, price, and deployment of sensing systems are determined in large part by the power consumption and simplicity of the sensing platform used. We demonstrate a microcantilever chemical detection platform based on an array of piezoelectric microcantilevers. The sensor-element array power consumption, including actuation, is measured in nanowatts, with impedance of the order of megohms. This is four to five orders of magnitude lower power dissipation than current cantilever chemical detection platforms using optical or piezoresistive detection. The sensor is further characterized in the picowatt regime. The platform comprises three cantilevers wired in series, where variations in the resonant frequency and quality factor of selectively coated cantilevers, during successive impedance measurements, enable detection of ethanol vapor.

  14. Laterally Stitched Heterostructures of Transition Metal Dichalcogenide: Chemical Vapor Deposition Growth on Lithographically Patterned Area

    KAUST Repository

    Li, Henan

    2016-10-31

    Two-dimensional transition metal dichalcogenides (TMDCs) have shown great promise in electronics and optoelectronics due to their unique electrical and optical properties. Heterostructured TMDC layers such as the laterally stitched TMDCs offer the advantages of better electronic contact and easier band offset tuning. Here, we demonstrate a photoresist-free focused ion beam (FIB) method to pattern as-grown TMDC monolayers by chemical vapor deposition, where the exposed edges from FIB etching serve as the seeds for growing a second TMDC material to form desired lateral heterostructures with arbitrary layouts. The proposed lithographic and growth processes offer better controllability for fabrication of the TMDC heterostrucuture, which enables the construction of devices based on heterostructural monolayers. © 2016 American Chemical Society.

  15. Humidity independent mass spectrometry for gas phase chemical analysis via ambient proton transfer reaction.

    Science.gov (United States)

    Zhu, Hongying; Huang, Guangming

    2015-03-31

    In this work, a humidity independent mass spectrometric method was developed for rapid analysis of gas phase chemicals. This method is based upon ambient proton transfer reaction between gas phase chemicals and charged water droplets, in a reaction chamber with nearly saturate humidity under atmospheric pressure. The humidity independent nature enables direct and rapid analysis of raw gas phase samples, avoiding time- and sample-consuming sample pretreatments in conventional mass spectrometry methods to control sample humidity. Acetone, benzene, toluene, ethylbenzene and meta-xylene were used to evaluate the analytical performance of present method. The limits of detection for benzene, toluene, ethylbenzene and meta-xylene are in the range of ∼0.1 to ∼0.3 ppbV; that of benzene is well below the present European Union permissible exposure limit for benzene vapor (5 μg m(-3), ∼1.44 ppbV), with linear ranges of approximately two orders of magnitude. The majority of the homemade device contains a stainless steel tube as reaction chamber and an ultrasonic humidifier as the source of charged water droplets, which makes this cheap device easy to assemble and facile to operate. In addition, potential application of this method was illustrated by the real time identification of raw gas phase chemicals released from plants at different physiological stages.

  16. Initiated Chemical Vapor Deposition (iCVD) Polymer Thin Films: Structure-Property Effects on Thermal Degradation and Adhesion

    Science.gov (United States)

    Bharamaiah Jeevendrakumar, Vijay Jain

    Opportunities and challenges for chemical vapor deposition (CVD) of polymer thin films stems from their applications in electronics, sensors, and adhesives with demands for control over film composition, conformity and stability. Initiated chemical vapor deposition (iCVD) is a subset of the CVD technique that conjoins bulk free-radical polymerization chemistry with gas-phase processing. The novelty of iCVD technique stems from the use of an initiator that can be activated at low energies (150 -- 300 °C) to react with surface adsorbed monomer to form a polymer film. This reduces risk for potential unwarranted side-reactions. Until recently, majority of iCVD research was limited to understanding the deposition kinetics with monomer properties being the principal parameters. However, there is a lack of study on the properties of deposited films which is critical for utilizing the technique in any real-world applications. The work presented here aims to advance investigation in this direction by characterizing the thermal properties of iCVD polymer films with primary focus on the initiators. A detailed characterization of custom-built iCVD system served as ground work for following investigations. Poly(neopentyl methacrylate) (PnPMA) thin films were deposited with tert-butyl peroxide (TBPO) initiators and their Tg, CTE and thermal degradation properties were investigated. iCVD PnPMA films presented low-temperature degradation peaks attributed to weak linkages from H-abstraction and beta-scission reactions of TBPO. To test this hypothesis, PnPMA films were deposited with tert-butyl peroxybenzoate (TBPOB) which is selective towards vinyl addition. Contrary to expected results, TBPOB initiated films showed degradation at lower temperatures compared to TBPO initiated films. It is postulated that with TBPOB, the surface initiator concentration is higher and consequently small oligomeric molecules were formed that degraded easily. Following these investigations, poly

  17. Large improvement of phosphorus incorporation efficiency in n-type chemical vapor deposition of diamond

    Science.gov (United States)

    Ohtani, Ryota; Yamamoto, Takashi; Janssens, Stoffel D.; Yamasaki, Satoshi; Koizumi, Satoshi

    2014-12-01

    Microwave plasma enhanced chemical vapor deposition is a promising way to generate n-type, e.g., phosphorus-doped, diamond layers for the fabrication of electronic components, which can operate at extreme conditions. However, a deeper understanding of the doping process is lacking and low phosphorus incorporation efficiencies are generally observed. In this work, it is shown that systematically changing the internal design of a non-commercial chemical vapor deposition chamber, used to grow diamond layers, leads to a large increase of the phosphorus doping efficiency in diamond, produced in this device, without compromising its electronic properties. Compared to the initial reactor design, the doping efficiency is about 100 times higher, reaching 10%, and for a very broad doping range, the doping efficiency remains highly constant. It is hypothesized that redesigning the deposition chamber generates a higher flow of active phosphorus species towards the substrate, thereby increasing phosphorus incorporation in diamond and reducing deposition of phosphorus species at reactor walls, which additionally reduces undesirable memory effects.

  18. Suitable alkaline for graphene peeling grown on metallic catalysts using chemical vapor deposition

    Science.gov (United States)

    Karamat, S.; Sonuşen, S.; Çelik, Ü.; Uysallı, Y.; Oral, A.

    2016-04-01

    In chemical vapor deposition, the higher growth temperature roughens the surface of the metal catalyst and a delicate method is necessary for the transfer of graphene from metal catalyst to the desired substrates. In this work, we grow graphene on Pt and Cu foil via ambient pressure chemical vapor deposition (AP-CVD) method and further alkaline water electrolysis was used to peel off graphene from the metallic catalyst. We used different electrolytes i.e., sodium hydroxide (NaOH), potassium hydroxide (KOH), lithium hydroxide (LiOH) and barium hydroxide Ba(OH)2 for electrolysis, hydrogen bubbles evolved at the Pt cathode (graphene/Pt/PMMA stack) and as a result graphene layer peeled off from the substrate without damage. The peeling time for KOH and LiOH was ∼6 min and for NaOH and Ba(OH)2 it was ∼15 min. KOH and LiOH peeled off graphene very efficiently as compared to NaOH and Ba(OH)2 from the Pt electrode. In case of copper, the peeling time is ∼3-5 min. Different characterizations like optical microscopy, Raman spectroscopy, X-ray photoelectron spectroscopy and atomic force microscopy were done to analyze the as grown and transferred graphene samples.

  19. Stability increase of fuel clad with zirconium oxynitride thin film by metalorganic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Jee, Seung Hyun [Department of Materials Science and Engineering, Yonsei University, 134 Sinchon Dong, Seoul 120-749 (Korea, Republic of); Materials Research and Education Center, Dept. of Mechanical Engineering, Auburn University, 275 Wilmore Labs, AL 36849-5341 (United States); Kim, Jun Hwan; Baek, Jong Hyuk [Recycled Fuel Development Division, Korea Atomic Energy Research Institute, P.O. Box 105, Yuseong, Daejeon, 305-600 (Korea, Republic of); Kim, Dong-Joo [Materials Research and Education Center, Dept. of Mechanical Engineering, Auburn University, 275 Wilmore Labs, AL 36849-5341 (United States); Kang, Seong Sik [Regulatory Research Division, Korea Institute of Nuclear Safety, 19, Guseong-Dong, Yuseong-Gu, Daejeon, 305-338 (Korea, Republic of); Yoon, Young Soo, E-mail: yoonys@yonsei.ac.kr [Department of Materials Science and Engineering, Yonsei University, 134 Sinchon Dong, Seoul 120-749 (Korea, Republic of)

    2012-06-01

    A zirconium oxynitride (ZON) thin film was deposited onto HT9 steel as a cladding material by a metalorganic chemical vapor deposition (MOCVD) in order to prevent a fuel-clad chemical interaction (FCCI) between a U-10 wt% Zr metal fuel and a clad material. X-ray diffraction spectrums indicated that the mixture of structures of zirconium nitride, oxide and carbide in the MOCVD grown ZON thin films. Also, typical equiaxial grain structures were found in plane and cross sectional images of the as-deposited ZON thin films with a thickness range of 250-500 nm. A depth profile using auger electron microscopy revealed that carbon and oxygen atoms were decreased in the ZON thin film deposited with hydrogen gas flow. Diffusion couple tests at 800 Degree-Sign C for 25 hours showed that the as-deposited ZON thin films had low carbon and oxygen content, confirmed by the Energy Dispersive X-ray Spectroscopy, which showed a barrier behavior for FCCI between the metal fuel and the clad. This result suggested that ZON thin film cladding by MOCVD, even with the thickness below the micro-meter level, has a high possibility as an effective FCCI barrier. - Highlights: Black-Right-Pointing-Pointer Zirconium oxynitride (ZON) deposited by metal organic chemical vapor deposition. Black-Right-Pointing-Pointer Prevention of fuel cladding chemical interaction (FCCI) investigated. Black-Right-Pointing-Pointer Interfusion reduced by between metal fuel (U-10 wt% Zr) and a HT9 cladding material. Black-Right-Pointing-Pointer Hydrogenation of the ZON during growth improved the FCCI barrier performance.

  20. Uncertainty quantification for quantum chemical models of complex reaction networks.

    Science.gov (United States)

    Proppe, Jonny; Husch, Tamara; Simm, Gregor N; Reiher, Markus

    2016-12-22

    For the quantitative understanding of complex chemical reaction mechanisms, it is, in general, necessary to accurately determine the corresponding free energy surface and to solve the resulting continuous-time reaction rate equations for a continuous state space. For a general (complex) reaction network, it is computationally hard to fulfill these two requirements. However, it is possible to approximately address these challenges in a physically consistent way. On the one hand, it may be sufficient to consider approximate free energies if a reliable uncertainty measure can be provided. On the other hand, a highly resolved time evolution may not be necessary to still determine quantitative fluxes in a reaction network if one is interested in specific time scales. In this paper, we present discrete-time kinetic simulations in discrete state space taking free energy uncertainties into account. The method builds upon thermo-chemical data obtained from electronic structure calculations in a condensed-phase model. Our kinetic approach supports the analysis of general reaction networks spanning multiple time scales, which is here demonstrated for the example of the formose reaction. An important application of our approach is the detection of regions in a reaction network which require further investigation, given the uncertainties introduced by both approximate electronic structure methods and kinetic models. Such cases can then be studied in greater detail with more sophisticated first-principles calculations and kinetic simulations.

  1. Reaction diffusion and solid state chemical kinetics handbook

    CERN Document Server

    Dybkov, V I

    2010-01-01

    This monograph deals with a physico-chemical approach to the problem of the solid-state growth of chemical compound layers and reaction-diffusion in binary heterogeneous systems formed by two solids; as well as a solid with a liquid or a gas. It is explained why the number of compound layers growing at the interface between the original phases is usually much lower than the number of chemical compounds in the phase diagram of a given binary system. For example, of the eight intermetallic compounds which exist in the aluminium-zirconium binary system, only ZrAl3 was found to grow as a separate

  2. Program Helps To Determine Chemical-Reaction Mechanisms

    Science.gov (United States)

    Bittker, D. A.; Radhakrishnan, K.

    1995-01-01

    General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code developed for use in solving complex, homogeneous, gas-phase, chemical-kinetics problems. Provides for efficient and accurate chemical-kinetics computations and provides for sensitivity analysis for variety of problems, including problems involving honisothermal conditions. Incorporates mathematical models for static system, steady one-dimensional inviscid flow, reaction behind incident shock wave (with boundary-layer correction), and perfectly stirred reactor. Computations of equilibrium properties performed for following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. Written in FORTRAN 77 with exception of NAMELIST extensions used for input.

  3. Heteroepitaxial growth of 3-5 semiconductor compounds by metal-organic chemical vapor deposition for device applications

    Science.gov (United States)

    Collis, Ward J.; Abul-Fadl, Ali

    1988-01-01

    The purpose of this research is to design, install and operate a metal-organic chemical vapor deposition system which is to be used for the epitaxial growth of 3-5 semiconductor binary compounds, and ternary and quaternary alloys. The long-term goal is to utilize this vapor phase deposition in conjunction with existing current controlled liquid phase epitaxy facilities to perform hybrid growth sequences for fabricating integrated optoelectronic devices.

  4. Effects of incomplete mixing on chemical reactions under flow heterogeneities.

    Science.gov (United States)

    Perez, Lazaro; Hidalgo, Juan J.; Dentz, Marco

    2016-04-01

    Evaluation of the mixing process in aquifers is of primary importance when assessing attenuation of pollutants. In aquifers different hydraulic and chemical properties can increase mixing and spreading of the transported species. Mixing processes control biogeochemical transformations such as precipitation/dissolution reactions or degradation reactions that are fast compared to mass transfer processes. Reactions are local phenomena that fluctuate at the pore scale, but predictions are often made at much larger scales. However, aquifer heterogeities are found at all scales and generates flow heterogeneities which creates complex concentration distributions that enhances mixing. In order to assess the impact of spatial flow heterogeneities at pore scale we study concentration profiles, gradients and reaction rates using a random walk particle tracking (RWPT) method and kernel density estimators to reconstruct concentrations and gradients in two setups. First, we focus on a irreversible bimolecular reaction A+B → C under homogeneous flow to distinguish phenomena of incomplete mixing of reactants from finite-size sampling effects. Second, we analise a fast reversible bimolecular chemical reaction A+B rightleftharpoons C in a laminar Poiseuille flow reactor to determine the difference between local and global reaction rates caused by the incomplete mixing under flow heterogeneities. Simulation results for the first setup differ from the analytical solution of the continuum scale advection-dispersion-reaction equation studied by Gramling et al. (2002), which results in an overstimation quantity of reaction product (C). In the second setup, results show that actual reaction rates are bigger than the obtained from artificially mixing the system by averaging the concentration vertically. - LITERATURE Gramling, C. M.,Harvey, C. F., Meigs, and L. C., (2002). Reactive transport in porous media: A comparison of model prediction with laboratory visualization, Environ. Sci

  5. High-temperature stability of chemically vapor-deposited tungsten-silicon couples rapid thermal annealed in ammonia and argon

    Energy Technology Data Exchange (ETDEWEB)

    Broadbent, E.K.; Morgan, A.E.; Flanner, J.M.; Coulman, B.; Sadana, D.K.; Burrow, B.J.; Ellwanger, R.C.

    1988-12-15

    A rapid thermal anneal (RTA) in an NH/sub 3/ ambient has been found to increase the thermal stability of W films chemically vapor deposited (CVD) on Si. W films deposited onto single-crystal Si by low-pressure CVD were rapid thermal annealed at temperatures between 500 and 1100 /sup 0/C in NH/sub 3/ and Ar ambients. The reactions were studied using Rutherford backscattering spectrometry, x-ray diffraction, Auger electron spectroscopy, transmission electron microscopy, and four-point resistivity probe. High-temperature (greater than or equal to1000 /sup 0/C) RTA in Ar completely converted W into the low resistivity (31 ..mu cap omega.. cm) tetragonal WSi/sub 2/ phase. In contrast, after a prior 900 /sup 0/C RTA in NH/sub 3/, N inclusion within the W film and at the W/Si interface almost completely suppressed the W-Si reaction. Detailed examination, however, revealed some patches of WSi/sub 2/ formed at the interface accompanied by long tunnels extending into the substrate, and some crystalline precipitates in the substrate close to the interface. The associated interfacial contact resistance was only slightly altered by the 900 /sup 0/C NH/sub 3/ anneal. The NH/sub 3/-treated W film acted as a diffusion barrier in an Al/W/Si contact metallurgy up to at least 550 /sup 0/C, at which point some increase in contact resistance was measured.

  6. Layer-Controlled Chemical Vapor Deposition Growth of MoS2 Vertical Heterostructures via van der Waals Epitaxy.

    Science.gov (United States)

    Samad, Leith; Bladow, Sage M; Ding, Qi; Zhuo, Junqiao; Jacobberger, Robert M; Arnold, Michael S; Jin, Song

    2016-07-26

    The fascinating semiconducting and optical properties of monolayer and few-layer transition metal dichalcogenides, as exemplified by MoS2, have made them promising candidates for optoelectronic applications. Controllable growth of heterostructures based on these layered materials is critical for their successful device applications. Here, we report a direct low temperature chemical vapor deposition (CVD) synthesis of MoS2 monolayer/multilayer vertical heterostructures with layer-controlled growth on a variety of layered materials (SnS2, TaS2, and graphene) via van der Waals epitaxy. Through precise control of the partial pressures of the MoCl5 and elemental sulfur precursors, reaction temperatures, and careful tracking of the ambient humidity, we have successfully and reproducibly grown MoS2 vertical heterostructures from 1 to 6 layers over a large area. The monolayer MoS2 heterostructure was verified using cross-sectional high resolution transmission electron microscopy (HRTEM) while Raman and photoluminescence spectroscopy confirmed the layer-controlled MoS2 growth and heterostructure electronic interactions. Raman, photoluminescence, and energy dispersive X-ray spectroscopy (EDS) mappings verified the uniform coverage of the MoS2 layers. This reaction provides an ideal method for the scalable layer-controlled growth of transition metal dichalcogenide heterostructures via van der Waals epitaxy for a variety of optoelectronic applications.

  7. Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

    Science.gov (United States)

    Benjamin, Ilan; Pohorille, Andrew

    1993-01-01

    The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

  8. Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

    Science.gov (United States)

    Benjamin, Ilan; Pohorille, Andrew

    1993-01-01

    The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

  9. New Method to Acquire Chemomechanical Parameters of Diverse Chemical Reactions

    Science.gov (United States)

    2011-01-30

    a model for reversible and pseudoreversible isothermal photoactuation based on the Carnot -type formalism and used it to estimate the maximum single...reactions offers unique attributes, e.g., potentially fast actuation cycles , high chemical and mechanical stability, flexible device design and

  10. Moment equations for chemical reactions on interstellar dust grains

    CERN Document Server

    Lipshtat, A; Lipshtat, Azi; Biham, Ofer

    2003-01-01

    While most chemical reactions in the interstellar medium take place in the gas phase, those occurring on the surfaces of dust grains play an essential role. Chemical models based on rate equations including both gas phase and grain surface reactions have been used in order to simulate the formation of chemical complexity in interstellar clouds. For reactions in the gas phase and on large grains, rate equations, which are highly efficient to simulate, are an ideal tool. However, for small grains under low flux, the typical number of atoms or molecules of certain reactive species on a grain may go down to order one or less. In this case the discrete nature of the opulations of reactive species as well as the fluctuations become dominant, thus the mean-field approximation on which the rate equations are based does not apply. Recently, a master equation approach, that provides a good description of chemical reactions on interstellar dust grains, was proposed. Here we present a related approach based on moment equ...

  11. Supersonic molecular beam experiments on surface chemical reactions.

    Science.gov (United States)

    Okada, Michio

    2014-10-01

    The interaction of a molecule and a surface is important in various fields, and in particular in complex systems like biomaterials and their related chemistry. However, the detailed understanding of the elementary steps in the surface chemistry, for example, stereodynamics, is still insufficient even for simple model systems. In this Personal Account, I review our recent studies of chemical reactions on single-crystalline Cu and Si surfaces induced by hyperthermal oxygen molecular beams and by oriented molecular beams, respectively. Studies of oxide formation on Cu induced by hyperthermal molecular beams demonstrate a significant role of the translational energy of the incident molecules. The use of hyperthermal molecular beams enables us to open up new chemical reaction paths specific for the hyperthermal energy region, and to develop new methods for the fabrication of thin films. On the other hand, oriented molecular beams also demonstrate the possibility of understanding surface chemical reactions in detail by varying the orientation of the incident molecules. The steric effects found on Si surfaces hint at new ways of material fabrication on Si surfaces. Controlling the initial conditions of incoming molecules is a powerful tool for finely monitoring the elementary step of the surface chemical reactions and creating new materials on surfaces.

  12. Prediction of Rate Constants for Catalytic Reactions with Chemical Accuracy.

    Science.gov (United States)

    Catlow, C Richard A

    2016-08-01

    Ex machina: A computational method for predicting rate constants for reactions within microporous zeolite catalysts with chemical accuracy has recently been reported. A key feature of this method is a stepwise QM/MM approach that allows accuracy to be achieved while using realistic models with accessible computer resources.

  13. Molecular codes in biological and chemical reaction networks.

    Science.gov (United States)

    Görlich, Dennis; Dittrich, Peter

    2013-01-01

    Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio-) chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries), biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades), an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.

  14. Molecular codes in biological and chemical reaction networks.

    Directory of Open Access Journals (Sweden)

    Dennis Görlich

    Full Text Available Shannon's theory of communication has been very successfully applied for the analysis of biological information. However, the theory neglects semantic and pragmatic aspects and thus cannot directly be applied to distinguish between (bio- chemical systems able to process "meaningful" information from those that do not. Here, we present a formal method to assess a system's semantic capacity by analyzing a reaction network's capability to implement molecular codes. We analyzed models of chemical systems (martian atmosphere chemistry and various combustion chemistries, biochemical systems (gene expression, gene translation, and phosphorylation signaling cascades, an artificial chemistry, and random reaction networks. Our study suggests that different chemical systems possess different semantic capacities. No semantic capacity was found in the model of the martian atmosphere chemistry, the studied combustion chemistries, and highly connected random networks, i.e. with these chemistries molecular codes cannot be implemented. High semantic capacity was found in the studied biochemical systems and in random reaction networks where the number of second order reactions is twice the number of species. We conclude that our approach can be applied to evaluate the information processing capabilities of a chemical system and may thus be a useful tool to understand the origin and evolution of meaningful information, e.g. in the context of the origin of life.

  15. Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions.

    Science.gov (United States)

    Holliday, Gemma L; Murray-Rust, Peter; Rzepa, Henry S

    2006-01-01

    A set of components (CMLReact) for managing chemical and biochemical reactions has been added to CML. These can be combined to support most of the strategies for the formal representation of reactions. The elements, attributes, and types are formally defined as XMLSchema components, and their semantics are developed. New syntax and semantics in CML are reported and illustrated with 10 examples.

  16. Coriolis coupling and nonadiabaticity in chemical reaction dynamics.

    Science.gov (United States)

    Wu, Emilia L

    2010-12-01

    The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have been reviewed, with emphasis on recent progress in using the time-dependent wave packet approach to study the Coriolis coupling and nonadiabatic effects, which was done by K. L. Han and his group. Several typical chemical reactions, for example, H+D(2), F+H(2)/D(2)/HD, D(+)+H(2), O+H(2), and He+H(2)(+), have been discussed. One can find that there is a significant role of Coriolis coupling in reaction dynamics for the ion-molecule collisions of D(+)+H(2), Ne+H(2)(+), and He+H(2)(+) in both adiabatic and nonadiabatic context.

  17. Multiscale stochastic simulations of chemical reactions with regulated scale separation

    Energy Technology Data Exchange (ETDEWEB)

    Koumoutsakos, Petros, E-mail: petros@ethz.ch [Chair of Computational Science, Clausiusstrasse 33, ETH Zurich, CH-8092 (Switzerland); Feigelman, Justin [Chair of Computational Science, Clausiusstrasse 33, ETH Zurich, CH-8092 (Switzerland)

    2013-07-01

    We present a coupling of multiscale frameworks with accelerated stochastic simulation algorithms for systems of chemical reactions with disparate propensities. The algorithms regulate the propensities of the fast and slow reactions of the system, using alternating micro and macro sub-steps simulated with accelerated algorithms such as τ and R-leaping. The proposed algorithms are shown to provide significant speedups in simulations of stiff systems of chemical reactions with a trade-off in accuracy as controlled by a regulating parameter. More importantly, the error of the methods exhibits a cutoff phenomenon that allows for optimal parameter choices. Numerical experiments demonstrate that hybrid algorithms involving accelerated stochastic simulations can be, in certain cases, more accurate while faster, than their corresponding stochastic simulation algorithm counterparts.

  18. NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics

    CERN Document Server

    Capellos, Christos

    1986-01-01

    This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys­ tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidati...

  19. Single-molecule chemical reactions on DNA origami

    DEFF Research Database (Denmark)

    Voigt, Niels Vinther; Tørring, Thomas; Rotaru, Alexandru

    2010-01-01

    on a DNA origami scaffold by atomic force microscopy. The high yields and chemoselectivities of successive cleavage and bond-forming reactions observed in these experiments demonstrate the feasibility of post-assembly chemical modification of DNA nanostructures and their potential use as locally......DNA nanotechnology and particularly DNA origami, in which long, single-stranded DNA molecules are folded into predetermined shapes, can be used to form complex self-assembled nanostructures. Although DNA itself has limited chemical, optical or electronic functionality, DNA nanostructures can serve...... as templates for building materials with new functional properties. Relatively large nanocomponents such as nanoparticles and biomolecules can also be integrated into DNA nanostructures and imaged. Here, we show that chemical reactions with single molecules can be performed and imaged at a local position...

  20. A thermodynamic force generated by chemical gradient and adsorption reaction

    CERN Document Server

    Sugawara, Takeshi

    2009-01-01

    Biological units such as macromolecules, organelles, and cells are directed to a proper location under gradients of relevant chemicals. By considering a macroscopic element that has binding sites for a chemical adsorption reaction to occur on its surface, we show the existence of a thermodynamic force that is generated by the gradient and exerted on the element. By assuming local equilibrium and adopting the grand potential from thermodynamics, we derive a formula for such a thermodynamic force, which depends on the chemical potential gradient and Langmuir isotherm. The conditions under which the formula can be applied are demonstrated to hold in intracellular reactions. The role of the force in the partitioning of bacterial chromosome/plasmid during cell division is discussed.

  1. Density Functional Study on the Mechanism of Collision Reaction among Protons,N2 and Water Vapor

    Institute of Scientific and Technical Information of China (English)

    SUN,Hao(孙昊); PAN,Xiu-Mei(潘秀梅); ZHAO,Min(赵岷); LIU,Peng-Jun(刘朋军); SU,Zhong-Min(苏忠民); WANG,Rong-Shun(王荣顺)

    2004-01-01

    The mechanism of collision reaction among protons, N2 and water vapor was theoretically studied using Density Functional Theory. The geometries of reactants, transition states, intermediates and products were optimized at the B3LYP/6-311 + G** level by the BERNY gradient analysis method. Transition states and intermediates have been identified by vibrational frequency analysis. The relationship among reactants, intermediates, transition states and products was affirmed by IRC calculation. The variations of energy and geometry along the IRC-determined reaction paths were described. The possible reaction pathways were represented and the optimal one was decided from the viewpoint of energy.

  2. Surface modification of silicon-containing fluorocarbon films prepared by plasma-enhanced chemical vapor deposition

    Science.gov (United States)

    Jin, Yoonyoung; Desta, Yohannes; Goettert, Jost; Lee, G. S.; Ajmera, P. K.

    2005-07-01

    Surface modification of silicon-containing fluorocarbon (SiCF) films achieved by wet chemical treatments and through x-ray irradiation is examined. The SiCF films were prepared by plasma-enhanced chemical vapor deposition, using gas precursors of tetrafluoromethane and disilane. As-deposited SiCF film composition was analyzed by x-ray photoelectron spectroscopy. Surface modification of SiCF films utilizing n-lithiodiaminoethane wet chemical treatment is discussed. Sessile water-drop contact angle changed from 95°+/-2° before treatment to 32°+/-2° after treatment, indicating a change in the film surface characteristics from hydrophobic to hydrophilic. For x-ray irradiation on the SiCF film with a dose of 27.4 kJ/cm3, the contact angle of the sessile water drop changed from 95°+/-2° before radiation to 39°+/-3° after x-ray exposure. The effect of x-ray exposure on chemical bond structure of SiCF films is studied using Fourier transform infrared measurements. Electroless Cu deposition was performed to test the applicability of the surface modified films. The x-ray irradiation method offers a unique advantage in making possible surface modification in a localized area of high-aspect-ratio microstructures. Fabrication of a Ti-membrane x-ray mask is introduced here for selective surface modification using x-ray irradiation.

  3. a Design of Experiment Study of the Nucleation of Chemical Vapor Deposited Diamond Films.

    Science.gov (United States)

    Tang, Chi

    1995-01-01

    Because of its property, diamond has a unique role in the semiconductor and tool industry. As diamond synthesis technology advances, more and more applications are emerging. However, in order to take advantage of its exceptional property, reliable control of nucleation and growth must be accomplished. In this study, the author systematically studies the nucleation process in chemical vapor deposition (CVD) of diamonds. Among many important intricacies concerning diamond nucleation on foreign surfaces, this study addresses the following issues: the role of ultrasonic pre-treatment in CVD; the correlation between hot filament chemical vapor deposition (HFCVD) and microwave assisted chemical vapor deposition (MACVD) control parameters and the nucleation processes; the role of biasing substrates on the nucleation density in MACVD; the correlation between parameters of biasing substrates and the nucleation density; the reliable control of nucleation in CVD diamond synthesis. To achieve the goal of this research, a multi -purpose deposition system was built enabling the author to eliminate unnecessary variables in the deposition process. To ensure the accuracy of the nucleation effects of parameters investigated, great effort was made to calibrate measurement instruments so that noise or fluctuations in the experiments were minimized. The implementation of design of experiments (DOE), a systematic investigating technique, vastly improved the efficiency of this study over the less sophisticated empirical approach. In addition, DOE allowed the author to quantitatively estimate the effects of control parameters. Finally, diamond deposition was confirmed by Scanning Electron microscope, Micro Raman Scattering and Rutherford Backscattering. This research has successfully implemented DOE in estimating the effects of diamond nucleation quantitatively. The mechanism of ultrasonic pre-treatment is explained, and its effects are ascribed to seeding. The effects of primary CVD

  4. Suitable alkaline for graphene peeling grown on metallic catalysts using chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Karamat, S., E-mail: shumailakaramat@gmail.com [Department of Physics, Middle East Technical University, Ankara 06800 (Turkey); COMSATS Institute of Information Technology, Islamabad 54000 (Pakistan); Sonuşen, S. [Sabancı Üniversitesi (SUNUM), İstanbul 34956 (Turkey); Çelik, Ü. [Nanomagnetics Instruments, Ankara (Turkey); Uysallı, Y. [Department of Physics, Middle East Technical University, Ankara 06800 (Turkey); Oral, A., E-mail: orahmet@metu.edu.tr [Department of Physics, Middle East Technical University, Ankara 06800 (Turkey)

    2016-04-15

    Graphical abstract: - Highlights: • Graphene layers were grown on Pt and Cu foil via ambient pressure chemical vapor deposition method and for the delicate removal of graphene from metal catalysts, electrolysis method was used by using different alkaline (sodium hydroxide, potassium hydroxide, lithium hydroxide and barium hydroxide). • The delamination speed of PMMA/graphene stack was higher during the KOH and LiOH electrolysis as compare to NaOH and Ba(OH){sub 2}. Ba(OH){sub 2} is not advisable because of the residues left on the graphene surface which would further trapped in between graphene and SiO{sub 2}/Si surface after transfer. The average peeling time in case of Pt electrode is ∼6 min for KOH and LiOH and ∼15 min for NaOH and Ba(OH){sub 2}. • Electrolysis method also works for the Cu catalyst. The peeling of graphene was faster in the case of Cu foil due to small size of bubbles which moves faster between the stack and the electrode surface. The average peeling time was ∼3–5 min. • XPS analysis clearly showed that the Pt substrates can be re-used again. Graphene layer was transferred to SiO{sub 2}/Si substrates and to the flexible substrate by using the same peeling method. - Abstract: In chemical vapor deposition, the higher growth temperature roughens the surface of the metal catalyst and a delicate method is necessary for the transfer of graphene from metal catalyst to the desired substrates. In this work, we grow graphene on Pt and Cu foil via ambient pressure chemical vapor deposition (AP-CVD) method and further alkaline water electrolysis was used to peel off graphene from the metallic catalyst. We used different electrolytes i.e., sodium hydroxide (NaOH), potassium hydroxide (KOH), lithium hydroxide (LiOH) and barium hydroxide Ba(OH){sub 2} for electrolysis, hydrogen bubbles evolved at the Pt cathode (graphene/Pt/PMMA stack) and as a result graphene layer peeled off from the substrate without damage. The peeling time for KOH and Li

  5. Chemical research on red pigments after adverse reactions to tattoo.

    Science.gov (United States)

    Tammaro, A; Toniolo, C; Giulianelli, V; Serafini, M; Persechino, S

    2016-03-01

    Currently, the incidence of tattooing is on the rise compared to the past, especially among adolescents, and it leads to the urgency of monitoring the security status of tattooing centers, as well as to inform people about the risks of tattoo practice. In our clinical experience, 20% of tattooed patients presented adverse reactions, like allergic contact dermatitis, psoriasis with Koebner's phenomena and granulomatous reactions, with the latter most prevalent and most often related to red pigment. Adverse reactions to tattoo pigments, especially the red one, are well known and described in literature. Great attention has to be focused on the pigments used, especially for the presence of new substances, often not well known. For this reason, we decided to perform a study on 12 samples of red tattoo ink, obtained by patients affected by different cutaneous reactions in the site of tattoo, to analyze their chemical composition.

  6. Reaction Networks For Interstellar Chemical Modelling: Improvements and Challenges

    CERN Document Server

    Wakelam, V; Herbst, E; Troe, J; Geppert, W; Linnartz, H; Oberg, K; Roueff, E; Agundez, M; Pernot, P; Cuppen, H M; Loison, J C; Talbi, D

    2010-01-01

    We survey the current situation regarding chemical modelling of the synthesis of molecules in the interstellar medium. The present state of knowledge concerning the rate coefficients and their uncertainties for the major gas-phase processes -- ion-neutral reactions, neutral-neutral reactions, radiative association, and dissociative recombination -- is reviewed. Emphasis is placed on those reactions that have been identified, by sensitivity analyses, as 'crucial' in determining the predicted abundances of the species observed in the interstellar medium. These sensitivity analyses have been carried out for gas-phase models of three representative, molecule-rich, astronomical sources: the cold dense molecular clouds TMC-1 and L134N, and the expanding circumstellar envelope IRC +10216. Our review has led to the proposal of new values and uncertainties for the rate coefficients of many of the key reactions. The impact of these new data on the predicted abundances in TMC-1 and L134N is reported. Interstellar dust p...

  7. Humidity independent mass spectrometry for gas phase chemical analysis via ambient proton transfer reaction

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Hongying; Huang, Guangming, E-mail: gmhuang@ustc.edu.cn

    2015-03-31

    Graphical abstract: Direct and humidity independent mass spectrometry analysis of gas phase chemicals could be achieved via ambient proton transfer ionization, ion intensity was found to be stable with humidity ranged from ∼10% to ∼100%. - Highlights: • A humidity independent mass spectrometric method for gas phase samples analysis. • A universal and good sensitivity method. • The method can real time identify plant released raw chemicals. - Abstract: In this work, a humidity independent mass spectrometric method was developed for rapid analysis of gas phase chemicals. This method is based upon ambient proton transfer reaction between gas phase chemicals and charged water droplets, in a reaction chamber with nearly saturate humidity under atmospheric pressure. The humidity independent nature enables direct and rapid analysis of raw gas phase samples, avoiding time- and sample-consuming sample pretreatments in conventional mass spectrometry methods to control sample humidity. Acetone, benzene, toluene, ethylbenzene and meta-xylene were used to evaluate the analytical performance of present method. The limits of detection for benzene, toluene, ethylbenzene and meta-xylene are in the range of ∼0.1 to ∼0.3 ppbV; that of benzene is well below the present European Union permissible exposure limit for benzene vapor (5 μg m{sup −3}, ∼1.44 ppbV), with linear ranges of approximately two orders of magnitude. The majority of the homemade device contains a stainless steel tube as reaction chamber and an ultrasonic humidifier as the source of charged water droplets, which makes this cheap device easy to assemble and facile to operate. In addition, potential application of this method was illustrated by the real time identification of raw gas phase chemicals released from plants at different physiological stages.

  8. Mathematical description of the nonlinear chemical reactions with oscillatory inflow to the reaction field

    Indian Academy of Sciences (India)

    Aldona Krupska

    2015-06-01

    In this paper the arduous attempt to find a mathematical solution for the nonlinear autocatalytic chemical processes with a time-varying and oscillating inflow of reactant to the reaction medium has been taken. Approximate analytical solution is proposed. Numerical solutions and analytical attempts to solve the non-linear differential equation indicates a phase shift between the oscillatory influx of intermediate reaction reagent to the medium of chemical reaction and the change of its concentration in this medium. Analytical solutions indicate that this shift may be associated with the reaction rate constants 1 and 2 and the relaxation time . The relationship between the phase shift and the oscillatory flow of reactant seems to be similar to that obtained in the case of linear chemical reactions, as described previously, however, the former is much more complex and different. In this paper, we would like to consider whether the effect of forced phase shift in the case of nonlinear and non-oscillatory chemical processes occurring particularly in the living systems have a practical application in laboratory.

  9. Design and implementation of a novel portable atomic layer deposition/chemical vapor deposition hybrid reactor.

    Science.gov (United States)

    Selvaraj, Sathees Kannan; Jursich, Gregory; Takoudis, Christos G

    2013-09-01

    We report the development of a novel portable atomic layer deposition chemical vapor deposition (ALD/CVD) hybrid reactor setup. Unique feature of this reactor is the use of ALD/CVD mode in a single portable deposition system to fabricate multi-layer thin films over a broad range from "bulk-like" multi-micrometer to nanometer atomic dimensions. The precursor delivery system and control-architecture are designed so that continuous reactant flows for CVD and cyclic pulsating flows for ALD mode are facilitated. A custom-written LabVIEW program controls the valve sequencing to allow synthesis of different kinds of film structures under either ALD or CVD mode or both. The entire reactor setup weighs less than 40 lb and has a relatively small footprint of 8 × 9 in., making it compact and easy for transportation. The reactor is tested in the ALD mode with titanium oxide (TiO2) ALD using tetrakis(diethylamino)titanium and water vapor. The resulting growth rate of 0.04 nm/cycle and purity of the films are in good agreement with literature values. The ALD/CVD hybrid mode is demonstrated with ALD of TiO2 and CVD of tin oxide (SnOx). Transmission electron microscopy images of the resulting films confirm the formation of successive distinct TiO2-ALD and SnO(x)-CVD layers.

  10. Design and implementation of a novel portable atomic layer deposition/chemical vapor deposition hybrid reactor

    Science.gov (United States)

    Selvaraj, Sathees Kannan; Jursich, Gregory; Takoudis, Christos G.

    2013-09-01

    We report the development of a novel portable atomic layer deposition chemical vapor deposition (ALD/CVD) hybrid reactor setup. Unique feature of this reactor is the use of ALD/CVD mode in a single portable deposition system to fabricate multi-layer thin films over a broad range from "bulk-like" multi-micrometer to nanometer atomic dimensions. The precursor delivery system and control-architecture are designed so that continuous reactant flows for CVD and cyclic pulsating flows for ALD mode are facilitated. A custom-written LabVIEW program controls the valve sequencing to allow synthesis of different kinds of film structures under either ALD or CVD mode or both. The entire reactor setup weighs less than 40 lb and has a relatively small footprint of 8 × 9 in., making it compact and easy for transportation. The reactor is tested in the ALD mode with titanium oxide (TiO2) ALD using tetrakis(diethylamino)titanium and water vapor. The resulting growth rate of 0.04 nm/cycle and purity of the films are in good agreement with literature values. The ALD/CVD hybrid mode is demonstrated with ALD of TiO2 and CVD of tin oxide (SnOx). Transmission electron microscopy images of the resulting films confirm the formation of successive distinct TiO2-ALD and SnOx-CVD layers.

  11. Initiated chemical vapor deposition of thermoresponsive poly(N-vinylcaprolactam) thin films for cell sheet engineering.

    Science.gov (United States)

    Lee, Bora; Jiao, Alex; Yu, Seungjung; You, Jae Bem; Kim, Deok-Ho; Im, Sung Gap

    2013-08-01

    Poly(N-vinylcaprolactam) (PNVCL) is a thermoresponsive polymer known to be nontoxic, water soluble and biocompatible. Here, PNVCL homopolymer was successfully synthesized for the first time by use of a one-step vapor-phase process, termed initiated chemical vapor deposition (iCVD). Fourier transform infrared spectroscopy results showed that radical polymerization took place from N-vinylcaprolactam monomers without damaging the functional caprolactam ring. A sharp lower critical solution temperature transition was observed at 31°C from the iCVD poly(N-vinylcaprolactam) (PNVCL) film. The thermoresponsive PNVCL surface exhibited a hydrophilic/hydrophobic alteration with external temperature change, which enabled the thermally modulated attachment and detachment of cells. The conformal coverage of PNVCL film on various substrates with complex topography, including fabrics and nanopatterns, was successfully demonstrated, which can further be utilized to fabricate cell sheets with aligned cell morphology. The advantage of this system is that cells cultured on such thermoresponsive surfaces could be recovered as an intact cell sheet by simply lowering the temperature, eliminating the need for conventional enzymatic treatments.

  12. A chemical reaction network solver for the astrophysics code NIRVANA

    Science.gov (United States)

    Ziegler, U.

    2016-02-01

    Context. Chemistry often plays an important role in astrophysical gases. It regulates thermal properties by changing species abundances and via ionization processes. This way, time-dependent cooling mechanisms and other chemistry-related energy sources can have a profound influence on the dynamical evolution of an astrophysical system. Modeling those effects with the underlying chemical kinetics in realistic magneto-gasdynamical simulations provide the basis for a better link to observations. Aims: The present work describes the implementation of a chemical reaction network solver into the magneto-gasdynamical code NIRVANA. For this purpose a multispecies structure is installed, and a new module for evolving the rate equations of chemical kinetics is developed and coupled to the dynamical part of the code. A small chemical network for a hydrogen-helium plasma was constructed including associated thermal processes which is used in test problems. Methods: Evolving a chemical network within time-dependent simulations requires the additional solution of a set of coupled advection-reaction equations for species and gas temperature. Second-order Strang-splitting is used to separate the advection part from the reaction part. The ordinary differential equation (ODE) system representing the reaction part is solved with a fourth-order generalized Runge-Kutta method applicable for stiff systems inherent to astrochemistry. Results: A series of tests was performed in order to check the correctness of numerical and technical implementation. Tests include well-known stiff ODE problems from the mathematical literature in order to confirm accuracy properties of the solver used as well as problems combining gasdynamics and chemistry. Overall, very satisfactory results are achieved. Conclusions: The NIRVANA code is now ready to handle astrochemical processes in time-dependent simulations. An easy-to-use interface allows implementation of complex networks including thermal processes

  13. Photo-induced chemical reaction of trans-resveratrol.

    Science.gov (United States)

    Zhao, Yue; Shi, Meng; Ye, Jian-Hui; Zheng, Xin-Qiang; Lu, Jian-Liang; Liang, Yue-Rong

    2015-03-15

    Photo-induced chemical reaction of trans-resveratrol has been studied. UV B, liquid state and sufficient exposure time are essential conditions to the photochemical change of trans-resveratrol. Three principal compounds, cis-resveratrol, 2,4,6-phenanthrenetriol and 2-(4-hydroxyphenyl)-5,6-benzofurandione, were successively generated in the reaction solution of trans-resveratrol (0.25 mM, 100% ethanol) under 100 μW cm(-2) UV B radiation for 4h. cis-Resveratrol, originated from isomerization of trans-resveratrol, resulted in 2,4,6-phenanthrenetriol through photocyclisation reaction meanwhile loss of 2 H. 2,4,6-Phenanthrenetriol played a role of photosensitizer producing singlet oxygen in the reaction pathway. The singlet oxygen triggered [4+2] cycloaddition reaction of trans-resveratrol, and then resulted in the generation of 2-(4-hydroxyphenyl)-5,6-benzofurandione through photorearrangement and oxidation reaction. The singlet oxygen reaction was closely related to the substrate concentration of trans-resveratrol in solution.

  14. Microwave processing of epoxy resins and synthesis of carbon nanotubes by microwave plasma chemical vapor deposition

    Science.gov (United States)

    Zong, Liming

    Microwave processing of advanced materials has been studied as an attractive alternative to conventional thermal processing. In this dissertation, work was preformed in four sections. The first section is a review on research status of microwave processing of polymer materials. The second section is investigation of the microwave curing kinetics of epoxy resins. The curing of diglycidyl ether of bisphenol A (DGEBA) and 3, 3'-diaminodiphenyl sulfone (DDS) system under microwave radiation at 145 °C was governed by an autocatalyzed reaction mechanism. A kinetic model was used to describe the curing progress. The third section is a study on dielectric properties of four reacting epoxy resins over a temperature range at 2.45 GHz. The epoxy resin was DGEBA. The four curing agents were DDS, Jeffamine D-230, m-phenylenediamine, and diethyltoluenediamine. The mixtures of DGEBA and the four curing agents were stoichiometric. The four reacting systems were heated under microwave irradiation to certain cure temperatures. Measurements of temperature and dielectric properties were made during free convective cooling of the samples. The cooled samples were analyzed with a Differential Scanning Calorimeter to determine the extents of cure. The Davidson-Cole model can be used to describe the dielectric data. A simplified Davidson-Cole expression was proposed to calculate the parameters in the Davidson-Cole model and describe the dielectric properties of the DGEBA/DDS system and part of the dielectric data of the other three systems. A single relaxation model was used with the Arrhenius expression for temperature dependence to model the results. The evolution of all parameters in the models during cure was related to the decreasing number of the epoxy and amine groups in the reactants and the increasing viscosity of the reacting systems. The last section is synthesis of carbon nanotubes (CNTs) on silicon substrate by microwave plasma chemical vapor deposition of a gas mixture of

  15. Information-Theoretical Complexity Analysis of Selected Elementary Chemical Reactions

    Science.gov (United States)

    Molina-Espíritu, M.; Esquivel, R. O.; Dehesa, J. S.

    We investigate the complexity of selected elementary chemical reactions (namely, the hydrogenic-abstraction reaction and the identity SN2 exchange reaction) by means of the following single and composite information-theoretic measures: disequilibrium (D), exponential entropy(L), Fisher information (I), power entropy (J), I-D, D-L and I-J planes and Fisher-Shannon (FS) and Lopez-Mancini-Calbet (LMC) shape complexities. These quantities, which are functionals of the one-particle density, are computed in both position (r) and momentum (p) spaces. The analysis revealed that the chemically significant regions of these reactions can be identified through most of the single information-theoretic measures and the two-component planes, not only the ones which are commonly revealed by the energy, such as the reactant/product (R/P) and the transition state (TS), but also those that are not present in the energy profile such as the bond cleavage energy region (BCER), the bond breaking/forming regions (B-B/F) and the charge transfer process (CT). The analysis of the complexities shows that the energy profile of the abstraction reaction bears the same information-theoretical features of the LMC and FS measures, however for the identity SN2 exchange reaction does not hold a simple behavior with respect to the LMC and FS measures. Most of the chemical features of interest (BCER, B-B/F and CT) are only revealed when particular information-theoretic aspects of localizability (L or J), uniformity (D) and disorder (I) are considered.

  16. Plasma environment during hot cathode direct current discharge plasma chemical vapor deposition of diamond films

    Institute of Scientific and Technical Information of China (English)

    朱晓东; 詹如娟; 周海洋; 胡敏; 温晓辉; 周贵恩; 李凡庆

    1999-01-01

    The plasma characteristics have been investigated in situ by using optical emission spectroscopy (OES) and the Langmuir probe during hot cathode direct current discharge plasma chemical vapor deposition of diamond films. The changes of atomic H and CH radical in the ground state have been calculated quantitatively according to the results of OES and the Langmuir probe measurement as discharge current density varied. It is shown that atomic H and CH radicals both in the ground state and in the excited state increase with the enhancement of the discharge current density in the plasma. The electron density and CH emission intensity increase linearly with the enhancement of discharge current densities. The generation of different carbon-containing radicals is related to the elevation of electron temperature. Combining the growth process of diamond films and the diagnostic results, it is shown that atomic H in the excited state may improve the diamond growth efficiently, and the increase of electron temperat

  17. Influence of gas phase equilibria on the chemical vapor deposition of graphene.

    Science.gov (United States)

    Lewis, Amanda M; Derby, Brian; Kinloch, Ian A

    2013-04-23

    We have investigated the influence of gas phase chemistry on the chemical vapor deposition of graphene in a hot wall reactor. A new extended parameter space for graphene growth was defined through literature review and experimentation at low pressures (≥0.001 mbar). The deposited films were characterized by scanning electron microscopy, Raman spectroscopy, and dark field optical microscopy, with the latter showing promise as a rapid and nondestructive characterization technique for graphene films. The equilibrium gas compositions have been calculated across this parameter space. Correlations between the graphene films grown and prevalent species in the equilibrium gas phase revealed that deposition conditions associated with a high acetylene equilibrium concentration lead to good quality graphene deposition, and conditions that stabilize large hydrocarbon molecules in the gas phase result in films with multiple defects. The transition between lobed and hexagonal graphene islands was found to be linked to the concentration of the monatomic hydrogen radical, with low concentrations associated with hexagonal islands.

  18. The growth and characterization of ZnSe nanoneedles by a simple chemical vapor deposition method

    Science.gov (United States)

    Fu, Hongzhi; Li, Huanyong; Jie, Wanqi; Yang, Lan

    2006-04-01

    ZnSe nanoneedles were successfully synthesized with the assistance of NiSe through a simple chemical vapor deposition method for the first time. The ZnSe nanoneedles, with the average bottom diameters of 400 nm and the lengths of more than 50 μm, decrease in diameters from bottom to tip. The diameter of the nanoneedle can be controlled by the size of NiSe source. The products were also characterized by XRD, HRTEM, EDS and PL spectrum. The ZnSe nanoneedles are of a single crystal in nature with high crystalline quality, and is the preferential growth direction. A strong emission band around 438.9 nm is observed at room temperature, being attributed to the excitonic emission. A combined mechanism of the redox effect and the VLS mechanism is proposed to understand the growth of ZnSe nanoneedles.

  19. The effect of ultrasonic pre-treatment on nucleation density of chemical vapor deposition diamond

    Science.gov (United States)

    Tang, Chi; Ingram, David C.

    1995-11-01

    Using statistical design of experiments, the effect of ultrasonic pre-treatment on the nucleation density of diamond was studied. The parameters investigated included ultrasonic excitation power, concentration of diamond powder in water, duration of ultrasonic excitation, and duration of cleaning with water after ultrasonic excitation. Diamond films were deposited on silicon (100) substrates using microwave assisted plasma chemical vapor deposition. The nucleation density varied from 106 nuclei/cm2 to 109 nuclei/cm2. The results illustrated that the dominant effect in ultrasonic pre-treatment was seeding. Moreover, scratches caused by the seeds during the treatment enabled more seeds to be retained on the surface. Based on these results, an optimized ultrasonic pretreatment has been developed. The new procedure yields a uniform nucleation density of 109 nuclei/cm2 on silicon (100) substrates.

  20. MICROSTRUCTURE OF SiOx:H FILMS PREPARED BY PLASMA ENHANCED CHEMICAL VAPOR DEPOSITION

    Institute of Scientific and Technical Information of China (English)

    MA ZHI-XUN; LIAO XIAN-BO; KONG GUANG-LIN; CHU JUN-HAO

    2000-01-01

    The micro-Raman spectroscopy and infrared (IR) spectroscopy have been performed for the study of the microstructure of amorphous hydrogenated oxidized silicon (a-SiOx:H) films prepared by Plasma Enhanced Chemical Vapor Deposition technique. It is found that a-SiOx :H consists of two phases: an amorphous silicon-rich phase and an oxygen-rich phase mainly comprised of HSi-SiO2 and HSi-O3. The Raman scattering results exhibit that the frequency of TO-like mode of amorphous silicon red-shifts with decreasing size of silicon-rich region. This is related to the quantum confinement effects, similar to the nanocrystalline silicon.

  1. Growth of GaN micro/nanolaser arrays by chemical vapor deposition

    Science.gov (United States)

    Liu, Haitao; Zhang, Hanlu; Dong, Lin; Zhang, Yingjiu; Pan, Caofeng

    2016-09-01

    Optically pumped ultraviolet lasing at room temperature based on GaN microwire arrays with Fabry-Perot cavities is demonstrated. GaN microwires have been grown perpendicularly on c-GaN/sapphire substrates through simple catalyst-free chemical vapor deposition. The GaN microwires are [0001] oriented single-crystal structures with hexagonal cross sections, each with a diameter of ˜1 μm and a length of ˜15 μm. A possible growth mechanism of the vertical GaN microwire arrays is proposed. Furthermore, we report room-temperature lasing in optically pumped GaN microwire arrays based on the Fabry-Perot cavity. Photoluminescence spectra exhibit lasing typically at 372 nm with an excitation threshold of 410 kW cm-2. The result indicates that these aligned GaN microwire arrays may offer promising prospects for ultraviolet-emitting micro/nanodevices.

  2. Simultaneous growth of diamond and nanostructured graphite thin films by hot-filament chemical vapor deposition

    Science.gov (United States)

    Ali, M.; Ürgen, M.

    2012-01-01

    Diamond and graphite films on silicon wafer were simultaneously synthesized at 850 °C without any additional catalyst. The synthesis was achieved in hot-filament chemical vapor deposition reactor by changing distance among filaments in traditional gas mixture. The inter-wire distance for diamond and graphite deposition was kept 5 and 15 mm, whereas kept constant from the substrate. The Raman spectroscopic analyses show that film deposited at 5 mm is good quality diamond and at 15 mm is nanostructured graphite and respective growths confirm by scanning auger electron microscopy. The scanning electron microscope results exhibit that black soot graphite is composed of needle-like nanostructures, whereas diamond with pyramidal featured structure. Transformation of diamond into graphite mainly attributes lacking in atomic hydrogen. The present study develops new trend in the field of carbon based coatings, where single substrate incorporate dual application can be utilized.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-03-21

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

  4. Nanoscale arrays of antimony telluride single crystals by selective chemical vapor deposition

    Science.gov (United States)

    Huang, Ruomeng; Benjamin, Sophie L.; Gurnani, Chitra; Wang, Yudong; Hector, Andrew L.; Levason, William; Reid, Gillian; De Groot, C. H. (Kees)

    2016-01-01

    Arrays of individual single nanocrystals of Sb2Te3 have been formed using selective chemical vapor deposition (CVD) from a single source precursor. Crystals are self-assembled reproducibly in confined spaces of 100 nm diameter with pitch down to 500 nm. The distribution of crystallite sizes across the arrays is very narrow (standard deviation of 15%) and is affected by both the hole diameter and the array pitch. The preferred growth of the crystals in the orientation along the diagonal of the square holes strongly indicates that the diffusion of adatoms results in a near thermodynamic equilibrium growth mechanism of the nuclei. A clear relationship between electrical resistivity and selectivity is established across a range of metal selenides and tellurides, showing that conductive materials result in more selective growth and suggesting that electron donation is of critical importance for selective deposition. PMID:27283116

  5. Time Dependent DD Neutrons Measurement Using a Single Crystal Chemical Vapor Deposition Diamond Detector on EAST

    Science.gov (United States)

    Du, Tengfei; Peng, Xingyu; Chen, Zhongjing; Hu, Zhimeng; Ge, Lijian; Hu, Liqun; Zhong, Guoqiang; Pu, Neng; Chen, Jinxiang; Fan, Tieshuan

    2016-09-01

    A single crystal chemical vapor deposition (scCVD) diamond detector has been successfully employed for neutron measurements in the EAST (Experimental Advanced Superconducting Tokamak) plasmas. The scCVD diamond detector coated with a 5 μm 6LiF (95% 6Li enriched) layer was placed inside a polyethylene moderator to enhance the detection efficiency. The time-dependent neutron emission from deuteron plasmas during neutral beam injection (NBI) heating was obtained. The measured results are compared with that of fission chamber detectors, which always act as standard neutron flux monitors. The scCVD diamond detector exhibits good reliability, stability and the capability to withstand harsh radiation environments despite its low detection efficiency due to the small active volume. supported by the National Magnetic Confinement Fusion Science Program of China (Nos. 2013GB106004 and 2012GB101003) and National Natural Science Foundation of China (No. 91226102)

  6. Influences of H+ Implantation on the Boron-Doped Synthesized by Chemical Vapor Deposition Diamond Films

    Institute of Scientific and Technical Information of China (English)

    WANG Shuang-Bao

    2000-01-01

    Diamond films (DF) were preliminarily B doped in situ during chemical vapor deposition. Subsequently, the films were implanted with 120keV H+ to dose of 5 × 1014 ~ 5 × 1016cm-2. After the implantation, the B doped DF become insulating and Raman measurements indicate that the implantation has amorphous carbon and graphite etched. It is known that the formation of H-B pairs plays an important pole in property changes. However, for larger dose cases, the electrical resistance of DF is influenced by radiation damage and/or non-diamond phases. In addition to them, annealing makes the specimens conducting again. This phenomenon maybe has potential for application in designing DF device.

  7. Microstructure of carbon fiber preform and distribution of pyrolytic carbon by chemical vapor infiltration

    Institute of Scientific and Technical Information of China (English)

    陈建勋; 黄伯云

    2004-01-01

    The carbon/carbon composites were made by chemical vapor infiltration(CVI) with needled felt preform. The distribution of the pyrolytic carbon in the carbon fiber preform was studied by polarized light microscope(PLM) and scanning electronic microscope(SEM). The experimental results indicate that the amount of pyrolytic carbon deposited on the surface of chopped carbon fiber is more than that on the surface of long carbon fiber. The reason is the different porosity between the layer of chopped carbon fiber and long carbon fiber. The carbon precursor gas which passes through the part of chopped carbon fibers decomposes and deposits on the surface of chopped carbon fiber. The pyrolytic carbon on the surface of long carbon fibers is produced by the carbon precursor gas diffusing from the chopped fiber and the Z-d fiber. Uniform pore distribution and porosity in preform are necessary for producing C/C composites with high properties.

  8. Tungsten-Carbon X-ray Multilayered Mirror Prepared by Photo-Chemical Vapor Deposition

    Science.gov (United States)

    Suzuki, Yoshihiko

    1989-05-01

    A tungsten-carbon(W/C) X-ray multilayered mirror was prepared by photoinduced chemical vapor deposition (photo-CVD) using a low-pressure mercury lamp and an argon-fluoride (ArF) excimer laser. The 40% reflectivity of this mirror was measured using a small-angle X-ray diffractometer with Cu-Kα radiation. This reflectivity is lower than the theoretical reflectivity of 80%. From observations of the transmission electron micrograph from this multilayered mirror, it seems that the reduction of the reflectivity was caused by the indistinct interfaces of the diffused films, and by the roughness of the films introduced by partial crystallization of the tungsten films.

  9. Multi-wall carbon nanotubes supported on carbon fiber paper synthesized by simple chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ya-hao [College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China); Zhengzhou Research Institute of Chalco, Zhengzhou 450041 (China); Gao, Hong-quan [Zhengzhou Research Institute of Chalco, Zhengzhou 450041 (China); Yang, Jian-hong, E-mail: zyy_yjh@rilm.com.cn [Zhengzhou Research Institute of Chalco, Zhengzhou 450041 (China); Gao, Wen-liang; Xiang, Jia [College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China); Li, Qing-yu, E-mail: 13975808173@126.com [School of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin, Guangxi 541004 (China)

    2014-09-15

    Highlights: • We deposited multi-wall carbon nanotubes on carbon fiber paper with a simple CVD. • We investigated the inherent mechanism of Ni particle's self-dispersion. • The MWCNTs/CFP composite possesses wonderful electrical conductivity. - Abstract: Aiming at developing a novel carbon/carbon composite as an electrode in the electrochemical capacitor applications, multi-wall carbon nanotubes (MWCNTs)/carbon fiber paper (CFP) composite has been synthesized using a simple chemical vapor deposition, in which different metal catalysts such as Fe, Ni and Cu are used. However, randomly oriented MWCNTs were only obtained on Ni particles. The mechanism for this unique phenomenon is investigated in this article. The physical and electrochemical properties of as-prepared MWCNTs/CFP composite are characterized and the results show that the as-prepared composite is a promising substrate for electrochemical capacitor applications.

  10. III-nitride quantum cascade detector grown by metal organic chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Song, Yu, E-mail: yusong@princeton.edu; Huang, Tzu-Yung; Badami, Pranav; Gmachl, Claire [Department of Electrical Engineering, Princeton University, Princeton, New Jersey 08540 (United States); Bhat, Rajaram; Zah, Chung-En [Corning Incorporated, Corning, New York 14831 (United States)

    2014-11-03

    Quantum cascade (QC) detectors in the GaN/Al{sub x}Ga{sub 1−x}N material system grown by metal organic chemical vapor deposition are designed, fabricated, and characterized. Only two material compositions, i.e., GaN as wells and Al{sub 0.5}Ga{sub 0.5}N as barriers are used in the active layers. The QC detectors operates around 4 μm, with a peak responsivity of up to ∼100 μA/W and a detectivity of up to 10{sup 8} Jones at the background limited infrared performance temperature around 140 K.

  11. Chemical vapor infiltration of TiB{sub 2} fibrous composites

    Energy Technology Data Exchange (ETDEWEB)

    Besmann, T.M. [Oak Ridge National Lab., TN (United States)

    1997-04-01

    This program is designed to develop a Hall-Heroult aluminum smelting cathode with substantially improved properties. The carbon cathodes in current use require significant anode-to-cathode spacing in order to prevent shorting, causing significant electrical inefficiencies. This is due to the non-wettability of carbon by aluminum which causes instability in the cathodic aluminum pad. It is suggested that a fiber reinforced-TiB{sub 2} matrix composite would have the requisite wettability, strength, strain-to-failure, cost, and lifetime to solve this problem. The approach selected to fabricate such a cathode material is chemical vapor infiltration (CVI). This process produces high purity matrix TiB{sub 2} without damaging the relatively fragile fibers. The program is designed to evaluate potential fiber reinforcements, fabricate test specimens, and scale the process to provide demonstration components.

  12. Chemical vapor deposition polymerization the growth and properties of parylene thin films

    CERN Document Server

    Fortin, Jeffrey B

    2004-01-01

    Chemical Vapor Deposition Polymerization - The Growth and Properties of Parylene Thin Films is intended to be valuable to both users and researchers of parylene thin films. It should be particularly useful for those setting up and characterizing their first research deposition system. It provides a good picture of the deposition process and equipment, as well as information on system-to-system variations that is important to consider when designing a deposition system or making modifications to an existing one. Also included are methods to characterizae a deposition system's pumping properties as well as monitor the deposition process via mass spectrometry. There are many references that will lead the reader to further information on the topic being discussed. This text should serve as a useful reference source and handbook for scientists and engineers interested in depositing high quality parylene thin films.

  13. Nanocrystalline Diamond Films Deposited by Electron Assisted Hot Filament Chemical Vapor Deposition

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Nanocrystalline diamond films were deposited on polished Si wafer surface with electron assisted hot filament chemical vapor deposition at 1 kPa gas pressure, the deposited films were characterized and observed by Raman spectrum, X-ray diffraction, atomic force microscopy and semiconductor characterization system. The results show that when 8 A bias current is applied for 5 h, the surface roughness decreases to 28.5 nm. After 6 and 8 A bias current are applied for 1 h, and the nanocrystalline films deposition continue for 4 h with 0 A bias current at 1 kPa gas pressure. The nanocrystalline diamond films with 0.5×109 and 1×1010 Ω·cm resistivity respectively are obtained. It is demonstrated that electron bombardment plays an important role of nucleation to deposit diamond films with smooth surface and high resistivity.

  14. Carbon nanotubes for supercapacitors: Consideration of cost and chemical vapor deposition techniques

    Institute of Scientific and Technical Information of China (English)

    Chao Zheng; Weizhong Qian; Chaojie Cui; Guanghui Xu; Mengqiang Zhao; Guili Tian; Fei Wei

    2012-01-01

    In this topic,we first discussed the requirement and performance of supercapacitors using carbon nanotubes (CNTs) as the electrode,including specific surface area,purity and cost.Then we reviewed the preparation technique of single walled CNTs (SWNTs) in relatively large scale by chemical vapor deposition method.Its catalysis on the decomposition of methane and other carbon source,the reactor type and the process control strategies were discussed.Special focus was concentrated on how to increase the yield,selectivity,and purity of SWNTs and how to inhibit the formation of impurities,including amorphous carbon,multiwalled CNTs and the carbon encapsulated metal particles,since these impurities seriously influenced the performance of SWNTs in supercapacitors.Wish it be helpful to further decrease its product cost and for the commercial use in supercapacitors.

  15. Layer-dependent supercapacitance of graphene films grown by chemical vapor deposition on nickel foam

    KAUST Repository

    Chen, Wei

    2013-03-01

    High-quality, large-area graphene films with few layers are synthesized on commercial nickel foams under optimal chemical vapor deposition conditions. The number of graphene layers is adjusted by varying the rate of the cooling process. It is found that the capacitive properties of graphene films are related to the number of graphene layers. Owing to the close attachment of graphene films on the nickel substrate and the low charge-transfer resistance, the specific capacitance of thinner graphene films is almost twice that of the thicker ones and remains stable up to 1000 cycles. These results illustrate the potential for developing high-performance graphene-based electrical energy storage devices. © 2012 Elsevier B.V. All rights reserved.

  16. Characterization of nanocarbon deposited on insulator substrate by alcohol chemical vapor deposition

    Science.gov (United States)

    Tsujimoto, Marina; Murata, Hidenobu; Tachibana, Masaru

    2016-10-01

    Single-layer-graphene-like nanocarbon materials were directly deposited on c-plane sapphire substrates by thermal chemical vapor deposition with ethanol as a carbon source. Scanning electron microscopy (SEM) images show that the deposited materials have sheetlike grains of around 100 nm diameter. Most of them have “hills” with 32 nm diameter on the grains. According to atomic force microscopy (AFM) observation, the height of the sheetlike grains is below 1 nm, which is comparable to that of single-layer graphene, while the hills have a height of several nm. Raman spectra show that the material is similar to graphitic nanocarbon, which has a strong D band. This result implies that there are a number of defects in the nanocarbon materials.

  17. Deposition of electrochromic tungsten oxide thin films by plasma-enhanced chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Henley, W.B.; Sacks, G.J. [Univ. of South Florida, Tampa, FL (United States). Center of Microelectronics

    1997-03-01

    Use of plasma-enhanced chemical vapor deposition (PECVD) for electrochromic WO{sub 3} film deposition is investigated. Oxygen, hydrogen, and tungsten hexafluoride were used as source gases. Reactant gas flow was investigated to determine the effect on film characteristics. High quality optical films were obtained at deposition rates on the order of 100 {angstrom}/s. Higher deposition rates were attainable but film quality and optical coherence degraded. Atomic emission spectroscopy (AES), was used to provide an in situ assessment of the plasma deposition chemistry. Through AES, it is shown that the hydrogen gas flow is essential to the deposition of the WO{sub 3} film. Oxygen gas flow and tungsten hexafluoride gas flow must be approximately equal for high quality films.

  18. FABRICATION OF DIAMOND TUBES IN BIAS-ENHANCED HOT-FILAMENT CHEMICAL VAPOR DEPOSITION SYSTEM

    Institute of Scientific and Technical Information of China (English)

    CHEN Ming; MA Yuping; XIANG Daohui; SUN Fanghong

    2007-01-01

    Deposition of diamond thin films on tungsten wire Substrate with the gas mixture of acetone and hydrogen by using bias-enhanced hol filament chemical vapor deposition (CVD) with the tantalum wires being optimized arranged is investigated. The self-supported diamond tubes are obtained by etching away the tungsten Substrates. The quality of the diamond film before and after the removal of Substrates is observed by scanning electron microscope (SEM) and Raman spectrum. The results show that the cylindrical diamond tubes with good quality and uniform thickness are obtained on tungsten wires by using bias enhanced hot filament CVD. The compressive stress in diamond film formed during the deposition is released after the Substrate etches away by mixture of H202 and NH4OH. There is no residual stress in diamond tube after Substrate removal.

  19. Plasma-enhanced chemical vapor deposition of amorphous Si on graphene

    Science.gov (United States)

    Lupina, G.; Strobel, C.; Dabrowski, J.; Lippert, G.; Kitzmann, J.; Krause, H. M.; Wenger, Ch.; Lukosius, M.; Wolff, A.; Albert, M.; Bartha, J. W.

    2016-05-01

    Plasma-enhanced chemical vapor deposition of thin a-Si:H layers on transferred large area graphene is investigated. Radio frequency (RF, 13.56 MHz) and very high frequency (VHF, 140 MHz) plasma processes are compared. Both methods provide conformal coating of graphene with Si layers as thin as 20 nm without any additional seed layer. The RF plasma process results in amorphization of the graphene layer. In contrast, the VHF process keeps the high crystalline quality of the graphene layer almost intact. Correlation analysis of Raman 2D and G band positions indicates that Si deposition induces reduction of the initial doping in graphene and an increase of compressive strain. Upon rapid thermal annealing, the amorphous Si layer undergoes dehydrogenation and transformation into a polycrystalline film, whereby a high crystalline quality of graphene is preserved.

  20. Synthesis and characterization of well-aligned carbon nitrogen nanotubes by microwave plasma chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    马旭村; 徐贵昌; 王恩哥

    2000-01-01

    Well-aligned carbon nitrogen nanotube films have been synthesized successfully on meso-porous silica substrates by microwave plasma chemical vapor deposition (MWPCVD) method. Studies on their morphology, structure, and composition by scanning electron microscopy (SEM), transmission electron microscopy (TEM), and energy dispersive X-ray spectroscopy (EDX), respectively, indicate that these nanotubes consist of linearly polymerized carbon nitrogen nanobells, and the nitrogen atoms have been doped into carbon netweork to form a new structure C1-xNx( x = 0.16±0.01). X-ray photoelectron spectroscopy (XPS) results of the samples further demonstrate that carbon bonds cova-lently with nitrogen in all the carbon nitrogen nanotube films.

  1. Chemical-Vapor-Deposited Graphene as Charge Storage Layer in Flash Memory Device

    Directory of Open Access Journals (Sweden)

    W. J. Liu

    2016-01-01

    Full Text Available We demonstrated a flash memory device with chemical-vapor-deposited graphene as a charge trapping layer. It was found that the average RMS roughness of block oxide on graphene storage layer can be significantly reduced from 5.9 nm to 0.5 nm by inserting a seed metal layer, which was verified by AFM measurements. The memory window is 5.6 V for a dual sweep of ±12 V at room temperature. Moreover, a reduced hysteresis at the low temperature was observed, indicative of water molecules or −OH groups between graphene and dielectric playing an important role in memory windows.

  2. Low temperature metal free growth of graphene on insulating substrates by plasma assisted chemical vapor deposition

    Science.gov (United States)

    Muñoz, R.; Munuera, C.; Martínez, J. I.; Azpeitia, J.; Gómez-Aleixandre, C.; García-Hernández, M.

    2017-03-01

    Direct growth of graphene films on dielectric substrates (quartz and silica) is reported, by means of remote electron cyclotron resonance plasma assisted chemical vapor deposition r-(ECR-CVD) at low temperature (650 °C). Using a two step deposition process- nucleation and growth- by changing the partial pressure of the gas precursors at constant temperature, mostly monolayer continuous films, with grain sizes up to 500 nm are grown, exhibiting transmittance larger than 92% and sheet resistance as low as 900 Ω sq-1. The grain size and nucleation density of the resulting graphene sheets can be controlled varying the deposition time and pressure. In additon, first-principles DFT-based calculations have been carried out in order to rationalize the oxygen reduction in the quartz surface experimentally observed. This method is easily scalable and avoids damaging and expensive transfer steps of graphene films, improving compatibility with current fabrication technologies.

  3. Preparation of diamond/Cu microchannel heat sink by chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    刘学璋; 罗浩; 苏栩; 余志明

    2015-01-01

    A Ti interlayer with thickness about 300 nm was sputtered on Cu microchannels, followed by an ultrasonic seeding with nanodiamond powders. Adherent diamond film with crystalline grains close to thermal equilibrium shape was tightly deposited by hot-filament chemical vapor deposition (HF-CVD). The nucleation and growth of diamond were investigated with micro-Raman spectroscope and field emission scanning electron microscope (FE-SEM) with energy dispersive X-ray detector (EDX). Results show that the nucleation density is found to be up to 1010 cm−2. The enhancement of the nucleation kinetics can be attributed to the nanometer rough Ti interlayer surface. An improved absorption of nanodiamond particles is found, which act as starting points for the diamond nucleation during HF-CVD process. Furthermore, finite element simulation was conducted to understand the thermal management properties of prepared diamond/Cu microchannel heat sink.

  4. Structural and optical properties of tellurium films obtained by chemical vapor deposition(CVD)

    Institute of Scientific and Technical Information of China (English)

    MA Yu-tian; GONG Zhu-Qing; XU Wei-Hong; HUANG Jian

    2006-01-01

    Tellurium thin films were prepared by the chemical vapor deposition method. The structure, surface morphology and optical properties of the Te thin films were analyzed by powder X-ray diffraction, scanning electron microscopy, FTIR transmission,UV/VIS/NIR transmission and reflectance. The results show that the films structural and optical properties are influenced by many factors such as film thickness, crystallite size and substrate temperature. The films as thick as 111-133 nm have high IR transmission across the full 8-13 μm band and highly blocking in the solar spectral region elsewhere, which indicates that Te films thickness in this region can be used as good solar radiation shields in radiative cooling devices.

  5. AB-stacked multilayer graphene synthesized via chemical vapor deposition: a characterization by hot carrier transport.

    Science.gov (United States)

    Diaz-Pinto, Carlos; De, Debtanu; Hadjiev, Viktor G; Peng, Haibing

    2012-02-28

    We report the synthesis of AB-stacked multilayer graphene via ambient pressure chemical vapor deposition on Cu foils and demonstrate a method to construct suspended multilayer graphene devices. In four-terminal geometry, such devices were characterized by hot carrier transport at temperatures down to 240 mK and in magnetic fields up to 14 T. The differential conductance (dI/dV) shows a characteristic dip at longitudinal voltage bias V = 0 at low temperatures, indicating the presence of hot electron effect due to a weak electron-phonon coupling. Under magnetic fields, the magnitude of the dI/dV dip diminishes through the enhanced intra-Landau level cyclotron phonon scattering. Our results provide new perspectives in obtaining and understanding AB-stacked multilayer graphene, important for future graphene-based applications.

  6. Preparation of nanosized sililcon carbide powders by chemical vapor deposition at low temperatures

    Institute of Scientific and Technical Information of China (English)

    LI Bin; ZHANG Changrui; HU Haifeng; QI Gongjin

    2007-01-01

    Liquid carbosilane was synthesized and analyzed by infrared(IR) and H-NMR(nuclear magnetic resonance)spectroscopy.Silicon carbide(SiC)powders were prepared by chemical vapor deposition (CVD)at 850℃ and 900℃ from liquid carbosilanes.The product powders were characterized by IR spectroscopy,X-ray diffractometry(XRD)and scanning electron microscopy (SEM).Results show that liquid carbosilane synthesized was the mixture of several oligomers that had a Si-C backbone.The powders prepared at 850℃ contain some organic segments,and those prepared at 900℃ are pure nanosized SiC powders,which are partly crystallized,the size of which is about 50-70 nm.

  7. Fabrication of Rare Earth-Doped Transparent Glass Ceramic Optical Fibers by Modified Chemical Vapor Deposition

    CERN Document Server

    Blanc, Wilfried; Nguyen, Luan; Bhaktha, S N B; Sebbah, Patrick; Pal, Bishnu P; Dussardier, Bernard

    2011-01-01

    Rare earth (RE) doped silica-based optical fibers with transparent glass ceramic (TGC) core was fabricated through the well-known modified chemical vapor deposition (MCVD) process without going through the commonly used stage of post-ceramming. The main characteristics of the RE-doped oxyde nanoparticles namely, their density and mean diameter in the fibers are dictated by the concentration of alkaline earth element used as phase separating agent. Magnesium and erbium co-doped fibers were fabricated. Optical transmission in term of loss due to scattering as well as some spectroscopic characteristics of the erbium ions was studied. For low Mg content, nano-scale particles could be grown with and relatively low scattering losses were obtained, whereas large Mg-content causes the growth of larger particles resulting in much higher loss. However in the latter case, certain interesting alteration of the spectroscopic properties of the erbium ions were observed. These initial studies should be useful in incorporati...

  8. Synthesis of zirconia (ZrO2) nanowires via chemical vapor deposition

    Science.gov (United States)

    Baek, M. K.; Park, S. J.; Choi, D. J.

    2017-02-01

    Monoclinic zirconia nanowires were synthesized by chemical vapor deposition using ZrCl4 powder as a starting material at 1200 °C and 760 Torr. Graphite was employed as a substrate, and an Au thin film was pre-deposited on the graphite as a catalyst. The zirconia nanostructure morphology was observed through scanning electron microscopy and transmission electron microscopy. Based on X-ray diffraction, selected area electron diffraction, and Raman spectroscopy data, the resulting crystal structure was found to be single crystalline monoclinic zirconia. The homogeneous distributions of Zr, O and Au were studied by scanning transmission electron microscopy with energy dispersive X-ray spectroscopy mapping, and there was no metal droplet at the nanowire tips despite the use of an Au metal catalyst. This result is apart from that of conventional metal catalyzed nanowires.

  9. Surface Structure of GaN(0001) in the Chemical Vapor Deposition Environment

    Energy Technology Data Exchange (ETDEWEB)

    Munkholm, A. [Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Stephenson, G.B.; Eastman, J.A.; Thompson, C.; Auciello, O. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Thompson, C. [Department of Physics, Northern Illinois University, DeKalb, Illinois 60115 (United States); Fini, P.; Speck, J.S.; DenBaars, S.P. [Materials Department, University of California, Santa Barbara, California 93106 (United States); Fuoss, P.H. [ATT Laboratories---Research, Florham Park, New Jersey 07932 (United States)

    1999-07-01

    We report the first observation of the atomic-scale structure of the GaN(0001) surface in the metal-organic chemical vapor deposition environment. Measurements were performed using {ital in situ} grazing-incidence x-ray scattering. We determined the surface equilibrium phase diagram as a function of temperature and ammonia partial pressure, which contains two phases with 1{times}1 and ({radical} (3) {times}2{radical} (3) )R30{degree} symmetries. The ({radical} (3) {times}2{radical} (3) )R30{degree} phase is found to have a novel {open_quotes}missing row{close_quotes} structure with 1/3 of the surface Ga atoms absent. {copyright} {ital 1999} {ital The American Physical Society }

  10. Growth of carbon nanotubes by Fe-catalyzed chemical vapor processes on silicon-based substrates

    Science.gov (United States)

    Angelucci, Renato; Rizzoli, Rita; Vinciguerra, Vincenzo; Fortuna Bevilacqua, Maria; Guerri, Sergio; Corticelli, Franco; Passini, Mara

    2007-03-01

    In this paper, a site-selective catalytic chemical vapor deposition synthesis of carbon nanotubes on silicon-based substrates has been developed in order to get horizontally oriented nanotubes for field effect transistors and other electronic devices. Properly micro-fabricated silicon oxide and polysilicon structures have been used as substrates. Iron nanoparticles have been obtained both from a thin Fe film evaporated by e-gun and from iron nitrate solutions accurately dispersed on the substrates. Single-walled nanotubes with diameters as small as 1 nm, bridging polysilicon and silicon dioxide “pillars”, have been grown. The morphology and structure of CNTs have been characterized by SEM, AFM and Raman spectroscopy.

  11. Ultrahigh-mobility graphene devices from chemical vapor deposition on reusable copper

    Science.gov (United States)

    Banszerus, Luca; Schmitz, Michael; Engels, Stephan; Dauber, Jan; Oellers, Martin; Haupt, Federica; Watanabe, Kenji; Taniguchi, Takashi; Beschoten, Bernd; Stampfer, Christoph

    2015-01-01

    Graphene research has prospered impressively in the past few years, and promising applications such as high-frequency transistors, magnetic field sensors, and flexible optoelectronics are just waiting for a scalable and cost-efficient fabrication technology to produce high-mobility graphene. Although significant progress has been made in chemical vapor deposition (CVD) and epitaxial growth of graphene, the carrier mobility obtained with these techniques is still significantly lower than what is achieved using exfoliated graphene. We show that the quality of CVD-grown graphene depends critically on the used transfer process, and we report on an advanced transfer technique that allows both reusing the copper substrate of the CVD growth and making devices with mobilities as high as 350,000 cm2 V–1 s–1, thus rivaling exfoliated graphene. PMID:26601221

  12. Edge oxidation effect of chemical-vapor-deposition-grown graphene nanoconstriction.

    Science.gov (United States)

    Iqbal, Muhammad Waqas; Iqbal, Muhammad Zahir; Jin, Xiaozhan; Hwang, Chanyong; Eom, Jonghwa

    2014-03-26

    The edge oxidation effects of chemical-vapor-deposition-grown graphene devices with nanoconstrictions of different sizes are presented. The effects of edge oxidation on the doping level of a nanoconstriction graphene device were identified by Raman spectroscopy and using the back-gate-voltage-dependent resistance. Strong p-type doping was observed as the size of nanoconstriction decreased. The Dirac point of the graphene device shifted toward positive voltage, and the positions of the G and 2D peaks in Raman spectroscopy shifted toward a higher wave number, indicating the p-type doping effect of the graphene device. p-type doping was lifted by deep-ultraviolet light illumination under a nitrogen atmosphere at room temperature. p-type doping was restored by deep-ultraviolet light illumination under an oxygen atmosphere at room temperature. Edge oxidation in the narrow structures explains the origin of the p-type doping effect widely observed in graphene nanodevices.

  13. Controlling nucleation of monolayer WSe2 during metal-organic chemical vapor deposition growth

    Science.gov (United States)

    Eichfeld, Sarah M.; Oliveros Colon, Víctor; Nie, Yifan; Cho, Kyeongjae; Robinson, Joshua A.

    2016-06-01

    Tungsten diselenide (WSe2) is a semiconducting, two-dimensional (2D) material that has gained interest in the device community recently due to its electronic properties. The synthesis of atomically thin WSe2, however, is still in its infancy. In this work we elucidate the requirements for large selenium/tungsten precursor ratios and explain the effect of nucleation temperature on the synthesis of WSe2 via metal-organic chemical vapor deposition (MOCVD). The introduction of a nucleation-step prior to growth demonstrates that increasing nucleation temperature leads to a transition from a Volmer-Weber to Frank-van der Merwe growth mode. Additionally, the nucleation step prior to growth leads to an improvement of WSe2 layer coverage on the substrate. Finally, we note that the development of this two-step technique may allow for improved control and quality of 2D layers grown via CVD and MOCVD processes.

  14. Non-classical crystallization of silicon thin films during hot wire chemical vapor deposition

    Science.gov (United States)

    Jung, Jae-Soo; Lee, Sang-Hoon; Kim, Da-Seul; Kim, Kun-Su; Park, Soon-Won; Hwang, Nong-Moon

    2017-01-01

    The deposition behavior of silicon films by hot wire chemical vapor deposition (HWCVD) was approached by non-classical crystallization, where the building block of deposition is a nanoparticle generated in the gas phase of the reactor. The puzzling phenomenon of the formation of an amorphous incubation layer on glass could be explained by the liquid-like property of small charged nanoparticles (CNPs), which are generated in the initial stage of the HWCVD process. Using the liquid-like property of small CNPs, homo-epitaxial growth as thick as 150 nm could be successfully grown on a silicon wafer at 600 °C under the processing condition where CNPs as small as possible could be supplied steadily by a cyclic process which periodically resets the process. The size of CNPs turned out to be an important parameter in the microstructure evolution of thin films.

  15. Structure and magnetic properties of iron nanoparticles synthesized by chemical vapor condensation

    Science.gov (United States)

    Lee, D. H.; Jang, T. S.; Lee, D. W.; Kim, B. K.

    2004-06-01

    Iron nanoparticles were synthesized by chemical vapor condensation (CVC) without the aid of LN2 chiller. The powder synthesized at 400 °C was a mixture of amorphous and crystalline -Fe. Fully crystallized iron particles were then obtained at and above 600 °C. When the reactor temperature was 1000 °C, however, nonmagnetic -Fe was stabilized together with -Fe. The synthesized particles, mostly possessing the core-shell type structure, were all nearly spherical, but the average particle size rapidly increased as the temperature increased. The surface layer that enclosed the iron core and became thicker in smaller particles was Fe3O4 or Fe3O4-related amorphous. Except for the one synthesized at 1000 °C, the iron nanoparticles were not fully saturated. The iron nanoparticles (20 nm) synthesized at 600 °C exhibited iHc 1.0 kOe and Ms 170 emu/g.

  16. Elastic and anelastic properties of chemical vapor deposited epitaxial 3C-SiC

    Science.gov (United States)

    Su, C. M.; Wuttig, Manfred; Fekade, A.; Spencer, M.

    1995-06-01

    Chemical vapor deposited 3C-SiC films were micromachined into free standing cantilevers and their anelastic and elastic properties were determined by a vibrating reed technique. Despite a high density of defects, epitaxial 3C-SiC exhibits extremely high mechanical Q which is essential for resonator sensors and actuators. An anelastic relaxation peak was found with an associated activation energy of 0.94 eV. Doping caused splitting of this peak. The mechanism of the mechanical relaxation peak is discussed in relation to defect movement under stress. Young's modulus of epitaxial undoped 3C-SiC was found to be 694 GPa, p-doping reduced it to 474 Gpa.

  17. Spiral growth of few-layer MoS2 by chemical vapor deposition

    Science.gov (United States)

    Dong, X.; Yan, C.; Tomer, D.; Li, C. H.; Li, L.

    2016-08-01

    Growth spirals exhibit appealing properties due to a preferred layer stacking and lack of inversion symmetry. Here, we report spiral growth of MoS2 during chemical vapor deposition on SiO2/Si and epitaxial graphene/SiC substrates, and their physical and electronic properties. We determine the layer-dependence of the MoS2 bandgap, ranging from 2.4 eV for the monolayer to a constant of 1.3 eV beyond the fifth layer. We further observe that spirals predominantly initiate at the step edges of the SiC substrate, based on which we propose a growth mechanism driven by screw dislocation created by the coalescence of two growth fronts at steps.

  18. Carbon impurities on graphene synthesized by chemical vapor deposition on platinum

    Energy Technology Data Exchange (ETDEWEB)

    Ping, Jinglei; Fuhrer, Michael S., E-mail: michael.fuhrer@monash.edu [Center for Nanophysics and Advanced Materials, University of Maryland, College Park, Maryland 20742-4111, USA and School of Physics, Monash University, 3800 Victoria (Australia)

    2014-07-28

    We report nanocrystalline carbon impurities coexisting with graphene synthesized via chemical vapor deposition on platinum. For certain growth conditions, we observe micron-size island-like impurity layers which can be mistaken for second graphene layers in optical microscopy or scanning electron microscopy. The island orientation depends on the crystalline orientation of the Pt, as shown by electron backscatter diffraction, indicating growth of carbon at the platinum surface below graphene. Dark-field transmission electron microscopy indicates that in addition to uniform single-crystal graphene, our sample is decorated with nanocrystalline carbon impurities with a spatially inhomogeneous distribution. The impurity concentration can be reduced significantly by lowering the growth temperature. Raman spectra show a large D peak, however, electrical characterization shows high mobility (∼8000 cm{sup 2}/Vs), indicating a limitation for Raman spectroscopy in characterizing the electronic quality of graphene.

  19. Wet Etching of Heat Treated Atomic Layer Chemical Vapor Deposited Zirconium Oxide in HF Based Solutions

    Science.gov (United States)

    Balasubramanian, Sriram; Raghavan, Srini

    2008-06-01

    Alternative materials are being considered to replace silicon dioxide as gate dielectric material. Of these, the oxides of hafnium and zirconium show the most promise. However, integrating these new high-k materials into the existing complementary metal-oxide-semiconductor (CMOS) process remains a challenge. One particular area of concern is the wet etching of heat treated high-k dielectrics. In this paper, work done on the wet etching of heat treated atomic layer chemical vapor deposited (ALCVD) zirconium oxide in HF based solutions is presented. It was found that heat treated material, while refractory to wet etching at room temperature, is more amenable to etching at higher temperatures when methane sulfonic acid is added to dilute HF solutions. Selectivity over SiO2 is still a concern.

  20. Controlled Synthesis of Atomically Layered Hexagonal Boron Nitride via Chemical Vapor Deposition

    Directory of Open Access Journals (Sweden)

    Juanjuan Liu

    2016-11-01

    Full Text Available Hexagonal boron nitrite (h-BN is an attractive material for many applications including electronics as a complement to graphene, anti-oxidation coatings, light emitters, etc. However, the synthesis of high-quality h-BN is still a great challenge. In this work, via controlled chemical vapor deposition, we demonstrate the synthesis of h-BN films with a controlled thickness down to atomic layers. The quality of as-grown h-BN is confirmed by complementary characterizations including high-resolution transition electron microscopy, atomic force microscopy, Raman spectroscopy and X-ray photo-electron spectroscopy. This work will pave the way for production of large-scale and high-quality h-BN and its applications as well.

  1. Fabrication of copper (Ⅰ) nitride nanorods within SBA-15 by metal organic chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Copper (Ⅰ) nitride nanorods grown in channels of mesoporous silica SBA-15 by chemical vapor deposition method has been synthesized. The morphology and microstructure of the resulting product were characterized by XRD patters, TEM images, EDS analysis and Raman spectra. The XRD and TEM revealed that the Cu3N phase was confined in channels of SBA-15 forming continuous nanowires with 6 nm around and hundreds of nanometers in length. Raman spectra of the final product and pure Cu3N showed peaks shift due to the quantum confinement effect of the nanowires. This preparation methodology only requires a mild working condition and is capable of template synthesis of other binary nitride nanostructures with controlled morphology inside the channels of mesoporous materials.

  2. Fabrication of copper (Ⅰ) nitride nanorods within SBA-15 by metal organic chemical vapor deposition

    Institute of Scientific and Technical Information of China (English)

    ZHANG Ying; Frank Leung-Yuk Lam; YAN ZiFeng; HU XiJun

    2009-01-01

    Copper (Ⅰ) nitride nanorods grown in channels of mesoporous silica SBA-15 by chemical vapor depo- sition method has been synthesized. The morphology and microstructure of the resulting product were characterized by XRD patters, TEM images, EDS analysis and Raman spectra. The XRD and TEM re-vealed that the Cu3N phase was confined in channels of SBA-15 forming continuous nanowires with 6 nm around and hundreds of nanometers in length. Raman spectra of the final product and pure Cu3N showed peaks shift due to the quantum confinement effect of the nanowires. This preparation meth-odology only requires a mild working condition and is capable of template synthesis of other binary nitride nanostructures with controlled morphology inside the channels of mesoporous materials.

  3. Surface modification of titanium membrane by chemical vapor deposition and its electrochemical self-cleaning

    Science.gov (United States)

    Li, X. W.; Li, J. X.; Gao, C. Y.; Chang, M.

    2011-10-01

    Membrane separation is applied widely in many fields, while concentration polarization and membrane fouling, limiting its promotion and application greatly, are the bottlenecks in membrane application. Among which, membrane fouling is irreversible, membrane must be periodically cleaned or even replaced to restore permeability. Membrane cleaning has become one of the key issues in membrane separation areas. Considering incomparable electrochemical advantages of boron-doped diamond (BDD) film electrode over conventional electrode, a new composite membrane Ti/BDD, made by depositing CVD (chemical vapor deposition) boron-doped diamond film on titanium(Ti) membrane to modify porous titanium surface, that can be cleaned electrochemically is proposed. Feasibility of its preparation and application is discussed in this paper. Results shows that based on the unique electrochemical properties of diamond, cleaning level of this composite Ti/BDD membrane is significantly increased, making membrane life and efficiency improved prominently.

  4. Faraday effect of polycrystalline bismuth iron garnet thin film prepared by mist chemical vapor deposition method

    Science.gov (United States)

    Yao, Situ; Kamakura, Ryosuke; Murai, Shunsuke; Fujita, Koji; Tanaka, Katsuhisa

    2017-01-01

    We have synthesized polycrystalline thin film composed of a single phase of metastable bismuth iron garnet, Bi3Fe5O12, on a fused silica substrate, one of the most widely utilized substrates in the solid-state electronics, by using mist chemical vapor deposition (mist CVD) method. The phase purity and stoichiometry are confirmed by X-ray diffraction and Rutherford backscattering spectrometry. The resultant thin film shows a small surface roughness of 3.251 nm. The saturation magnetization at room temperature is 1200 G, and the Faraday rotation angle at 633 nm reaches -5.2 deg/μm. Both the magnetization and the Faraday rotation angles are somewhat higher than those of polycrystalline BIG thin films prepared by other methods.

  5. Preparation of γ-Al2O3 films by laser chemical vapor deposition

    Science.gov (United States)

    Gao, Ming; Ito, Akihiko; Goto, Takashi

    2015-06-01

    γ- and α-Al2O3 films were prepared by chemical vapor deposition using CO2, Nd:YAG, and InGaAs lasers to investigate the effects of varying the laser wavelength and deposition conditions on the phase composition and microstructure. The CO2 laser was found to mostly produce α-Al2O3 films, whereas the Nd:YAG and InGaAs lasers produced γ-Al2O3 films when used at a high total pressure. γ-Al2O3 films had a cauliflower-like structure, while the α-Al2O3 films had a dense and columnar structure. Of the three lasers, it was the Nd:YAG laser that interacted most with intermediate gas species. This promoted γ-Al2O3 nucleation in the gas phase at high total pressure, which explains the cauliflower-like structure of nanoparticles observed.

  6. Reachability bounds for chemical reaction networks and strand displacement systems.

    Science.gov (United States)

    Condon, Anne; Kirkpatrick, Bonnie; Maňuch, Ján

    2014-01-01

    Chemical reaction networks (CRNs) and DNA strand displacement systems (DSDs) are widely-studied and useful models of molecular programming. However, in order for some DSDs in the literature to behave in an expected manner, the initial number of copies of some reagents is required to be fixed. In this paper we show that, when multiple copies of all initial molecules are present, general types of CRNs and DSDs fail to work correctly if the length of the shortest sequence of reactions needed to produce any given molecule exceeds a threshold that grows polynomially with attributes of the system.

  7. Quantum Chemical Study on Reaction of Acetaldehyde with Hydroxyl Radical

    Institute of Scientific and Technical Information of China (English)

    LI,Ming(李明); ZHANG,Jin-Sheng(张金生); SHEN,Wei(申伟); MENG,Qing-Xi(孟庆喜)

    2004-01-01

    The reaction of acetaldehyde with hydroxyl radical was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully, respectively, at the G3MP2, G3, and MP2/6-311++G(d,p) levels. Single-point energies of all the species were calculated at the QCISD/6-311 + +G(d,p) level. The mechanism of the reaction studied was confirmed. The predicted product is acetyl radical that is in agreement with the experiment.

  8. Prediction of aqueous solubility, vapor pressure and critical micelle concentration for aquatic partitioning of perfluorinated chemicals.

    Science.gov (United States)

    Bhhatarai, Barun; Gramatica, Paola

    2011-10-01

    The majority of perfluorinated chemicals (PFCs) are of increasing risk to biota and environment due to their physicochemical stability, wide transport in the environment and difficulty in biodegradation. It is necessary to identify and prioritize these harmful PFCs and to characterize their physicochemical properties that govern the solubility, distribution and fate of these chemicals in an aquatic ecosystem. Therefore, available experimental data (10-35 compounds) of three important properties: aqueous solubility (AqS), vapor pressure (VP) and critical micelle concentration (CMC) on per- and polyfluorinated compounds were collected for quantitative structure-property relationship (QSPR) modeling. Simple and robust models based on theoretical molecular descriptors were developed and externally validated for predictivity. Model predictions on selected PFCs were compared with available experimental data and other published in silico predictions. The structural applicability domains (AD) of the models were verified on a bigger data set of 221 compounds. The predicted properties of the chemicals that are within the AD, are reliable, and they help to reduce the wide data gap that exists. Moreover, the predictions of AqS, VP, and CMC of most common PFCs were evaluated to understand the aquatic partitioning and to derive a relation with the available experimental data of bioconcentration factor (BCF).

  9. Development of a new laser heating system for thin film growth by chemical vapor deposition.

    Science.gov (United States)

    Fujimoto, Eiji; Sumiya, Masatomo; Ohnishi, Tsuyoshi; Lippmaa, Mikk; Takeguchi, Masaki; Koinuma, Hideomi; Matsumoto, Yuji

    2012-09-01

    We have developed a new laser heating system for thin film growth by chemical vapor deposition (CVD). A collimated beam from a high-power continuous-wave 808 nm semiconductor laser was directly introduced into a CVD growth chamber without an optical fiber. The light path of the heating laser inside the chamber was isolated mechanically from the growth area by bellows to protect the optics from film coating. Three types of heat absorbers, (10 × 10 × 2 mm(3)) consisting of SiC, Ni/NiO(x), or pyrolytic graphite covered with pyrolytic BN (PG/PBN), located at the backside of the substrate, were tested for heating performance. It was confirmed that the substrate temperature could reach higher than 1500 °C in vacuum when a PG/PBN absorber was used. A wide-range temperature response between 400 °C and 1000 °C was achieved at high heating and cooling rates. Although the thermal energy loss increased in a H(2) gas ambient due to the higher thermal conductivity, temperatures up to 1000 °C were achieved even in 200 Torr H(2). We have demonstrated the capabilities of this laser heating system by growing ZnO films by metalorganic chemical vapor deposition. The growth mode of ZnO films was changed from columnar to lateral growth by repeated temperature modulation in this laser heating system, and consequently atomically smooth epitaxial ZnO films were successfully grown on an a-plane sapphire substrate.

  10. Industrialization of Hot Wire Chemical Vapor Deposition for thin film applications

    Energy Technology Data Exchange (ETDEWEB)

    Schropp, R.E.I., E-mail: r.e.i.schropp@tue.nl

    2015-11-30

    The consequences of implementing a Hot Wire Chemical Vapor Deposition (HWCVD) chamber into an existing in-line or roll-to-roll reactor are described. The hardware and operation of the HWCVD production reactor is compared to that of existing roll-to-roll reactors based on Plasma Enhanced Chemical Vapor Deposition. The most important consequences are the technical consequences and the economic consequences, which are both discussed. The technical consequences are adaptations needed to the hardware and to the processing sequences due to the different interaction of the HWCVD process with the substrate and already deposited layers. The economic consequences are the reduced investments in radio frequency (RF) supplies and RF components. This is partially offset by investments that have to be made in higher capacity pumping systems. The most mature applications of HWCVD are moisture barrier coatings for thin film flexible devices such as Organic Light Emitting Diodes and Organic Photovoltaics, and passivation layers for multicrystalline Si solar cells, high mobility field effect transistors, and silicon heterojunction cells (also known as heterojunction cells with intrinsic thin film layers). Another example is the use of Si in thin film photovoltaics. The cost perspective per unit of thin film photovoltaic product using HWCVD is estimated at 0.07 €/Wp for the Si thin film component. - Highlights: • Review of consequences of implementing Hot Wire CVD into a manufacturing plant • Aspects of scaling up to large area and continuous manufacturing are discussed • Economic advantage of introducing a HWCVD process in a production system is estimated • Using HWCVD, the cost for the Si layers in photovoltaic products is 0.08 €/Wp.

  11. Development of aerosol assisted chemical vapor deposition for thin film fabrication

    Science.gov (United States)

    Maulana, Dwindra Wilham; Marthatika, Dian; Panatarani, Camellia; Mindara, Jajat Yuda; Joni, I. Made

    2016-02-01

    Chemical vapor deposition (CVD) is widely used to grow a thin film applied in many industrial applications. This paper report the development of an aerosol assisted chemical vapor deposition (AACVD) which is one of the CVD methods. Newly developed AACVD system consists of a chamber of pyrex glass, two wire-heating elements placed to cover pyrex glass, a substrate holder, and an aerosol generator using an air brush sprayer. The temperature control system was developed to prevent condensation on the chamber walls. The control performances such as the overshoot and settling time were obtained from of the developed temperature controller. Wire-heating elements were controlled at certain setting value to heat the injected aerosol to form a thin film in the substrate. The performance of as-developed AACVD system tested to form a thin film where aerosol was sprayed into the chamber with a flow rate of 7 liters/minutes, and vary in temperatures and concentrations of precursor. The temperature control system have an overshoot around 25 °C from the desired set point temperature, very small temperature ripple 2 °C and a settling time of 20 minutes. As-developed AACVD successfully fabricated a ZnO thin film with thickness of below 1 µm. The performances of system on formation of thin films influenced by the generally controlled process such as values of setting temperature and concentration where the aerosol flow rate was fixed. Higher temperature was applied, the more uniform ZnO thin films were produced. In addition, temperature of the substrate also affected on surface roughness of the obtained films, while concentration of ZnO precursor determined the thickness of produce films. It is concluded that newly simple AACVD can be applied to produce a thin film.

  12. Laser studies of chemical reaction and collision processes

    Energy Technology Data Exchange (ETDEWEB)

    Flynn, G. [Columbia Univ., New York, NY (United States)

    1993-12-01

    This work has concentrated on several interrelated projects in the area of laser photochemistry and photophysics which impinge on a variety of questions in combustion chemistry and general chemical kinetics. Infrared diode laser probes of the quenching of molecules with {open_quotes}chemically significant{close_quotes} amounts of energy in which the energy transferred to the quencher has, for the first time, been separated into its vibrational, rotational, and translational components. Probes of quantum state distributions and velocity profiles for atomic fragments produced in photodissociation reactions have been explored for iodine chloride.

  13. Synthesis of coaxial nanotubes of polyaniline and poly(hydroxyethyl methacrylate by oxidative/initiated chemical vapor deposition

    Directory of Open Access Journals (Sweden)

    Alper Balkan

    2017-04-01

    Full Text Available Vapor-phase synthesis techniques of polymeric nanostructures offer unique advantages over conventional, solution-based techniques because of their solventless nature. In this work, we report the fabrication of coaxial polymer nanotubes using two different chemical vapor deposition methods. The fabrication process involves the deposition of an outer layer of the conductive polyaniline (PANI by oxidative chemical vapor deposition, followed by the deposition of the inner layer of poly(2-hydroxyethyl methacrylate (pHEMA hydrogel by initiated chemical vapor deposition. The vapor-phase techniques allowed for fine-tuning of the thickness of the individual layers, keeping the functionalities of the polymers intact. The response of the single components and the coaxial nanotubes to changes in humidity was investigated for potential humidity sensor applications. For single-component conductive PANI nanotubes, the resistance changed parabolically with relative humidity because of competing effects of doping and swelling of the PANI polymer under humid conditions. Introducing a hydrogel inner layer increased the overall resistance, and enhanced swelling, which caused the resistance to continuously increase with relative humidity.

  14. Synthesis of nanoscale materials via a novel chemical vapor deposition based apparatus

    Science.gov (United States)

    Klug, Kevin L.

    Nanoscale materials are of interest due to the unusual properties afforded by their size. Two such morphologies, nanoparticles and the recently discovered "nanobelt" materials, are explored in this thesis. A novel nanoscale material synthesis apparatus was constructed. It consists of four primary components: an evaporation chamber, a chemical vapor deposition furnace, a collection chamber, and a powder reservoir. A two-stage subsonic jet separates the first two components, permitting nanoparticle production to occur independently of subsequent chemical and thermal treatment. An experimental design was conducted to examine the roles of several variables during the formation of graphite-encapsulated nickel nanoparticles. Coating morphology was strongly dependent on furnace temperature, which exhibited a more subtle influence on mean particle size. The percentage of nickel surviving acid treatment depended primarily on hydrocarbon identity, as well as furnace temperature and carbon atom flux. Acetylene at high temperature yielded crystalline carbon coatings and the greatest percentage of protected nickel achieved, but with an excess of carbon in the product. Additional encapsulated nickel experiments were conducted with reduced acetylene flowrates and a staggered furnace temperature. Thermogravimetric analysis of the as-collected powder revealed that the coating was a crystalline and amorphous carbon hybrid. While this coating effectively protected large clumps of embedded nickel, removal of the amorphous carbon by oxidation rendered individual particles susceptible to hydrochloric acid attack. Amorphous silica was introduced as an alternative coating material via tetraethoxysilane decomposition. Transmission electron microscopy confirmed the production of well-dispersed, acid-resistant particles with a nickel core and silica shell. The synthesis of nanoscale alumina heterogeneous catalyst substrates was investigated. Exposure of aluminum nanoparticles to large

  15. Simulation of underexpanded supersonic jet flows with chemical reactions

    Directory of Open Access Journals (Sweden)

    Fu Debin

    2014-06-01

    Full Text Available To achieve a detailed understanding of underexpanded supersonic jet structures influenced by afterburning and other flow conditions, the underexpanded turbulent supersonic jet with and without combustions are investigated by computational fluid dynamics (CFD method. A program based on a total variation diminishing (TVD methodology capable of predicting complex shocks is created to solve the axisymmetric expanded Navier–Stokes equations containing transport equations of species. The finite-rate ratio model is employed to handle species sources in chemical reactions. CFD solutions indicate that the structure of underexpanded jet is typically influenced by the pressure ratio and afterburning. The shock reflection distance and maximum value of Mach number in the first shock cell increase with pressure ratio. Chemical reactions for the rocket exhaust mostly exist in the mixing layer of supersonic jet flows. This tends to reduce the intensity of shocks existing in the jet, responding to the variation of thermal parameters.

  16. Simulation of underexpanded supersonic jet flows with chemical reactions

    Institute of Scientific and Technical Information of China (English)

    Fu Debin; Yu Yong; Niu Qinglin

    2014-01-01

    To achieve a detailed understanding of underexpanded supersonic jet structures influenced by afterburning and other flow conditions, the underexpanded turbulent supersonic jet with and without combustions are investigated by computational fluid dynamics (CFD) method. A program based on a total variation diminishing (TVD) methodology capable of predicting complex shocks is created to solve the axisymmetric expanded Navier-Stokes equations containing transport equations of species. The finite-rate ratio model is employed to handle species sources in chemical reactions. CFD solutions indicate that the structure of underexpanded jet is typically influenced by the pressure ratio and afterburning. The shock reflection distance and maximum value of Mach number in the first shock cell increase with pressure ratio. Chemical reactions for the rocket exhaust mostly exist in the mixing layer of supersonic jet flows. This tends to reduce the intensity of shocks existing in the jet, responding to the variation of thermal parameters.

  17. Tabletop imaging of structural evolutions in chemical reactions

    CERN Document Server

    Ibrahim, Heide; Beaulieu, Samuel; Schmidt, Bruno E; Thiré, Nicolas; Bisson, Éric; Hebeisen, Christoph T; Wanie, Vincent; Giguére, Mathieu; Kieffer, Jean-Claude; Sanderson, Joseph; Schuurman, Michael S; Légaré, François

    2014-01-01

    The introduction of femto-chemistry has made it a primary goal to follow the nuclear and electronic evolution of a molecule in time and space as it undergoes a chemical reaction. Using Coulomb Explosion Imaging we have shot the first high-resolution molecular movie of a to and fro isomerization process in the acetylene cation. So far, this kind of phenomenon could only be observed using VUV light from a Free Electron Laser [Phys. Rev. Lett. 105, 263002 (2010)]. Here we show that 266 nm ultrashort laser pulses are capable of initiating rich dynamics through multiphoton ionization. With our generally applicable tabletop approach that can be used for other small organic molecules, we have investigated two basic chemical reactions simultaneously: proton migration and C=C bond-breaking, triggered by multiphoton ionization. The experimental results are in excellent agreement with the timescales and relaxation pathways predicted by new and definitively quantitative ab initio trajectory simulations.

  18. Stochastic Generator of Chemical Structure. 3. Reaction Network Generation

    Energy Technology Data Exchange (ETDEWEB)

    FAULON,JEAN-LOUP; SAULT,ALLEN G.

    2000-07-15

    A new method to generate chemical reaction network is proposed. The particularity of the method is that network generation and mechanism reduction are performed simultaneously using sampling techniques. Our method is tested for hydrocarbon thermal cracking. Results and theoretical arguments demonstrate that our method scales in polynomial time while other deterministic network generator scale in exponential time. This finding offers the possibility to investigate complex reacting systems such as those studied in petroleum refining and combustion.

  19. Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.

    Science.gov (United States)

    Khavrutskii, Ilja V; Smith, Jason B; Wallqvist, Anders

    2013-10-28

    Here, we apply the harmonic Fourier beads (HFB) path optimization method to study chemical reactions involving covalent bond breaking and forming on quantum mechanical (QM) and hybrid QM∕molecular mechanical (QM∕MM) potential energy surfaces. To improve efficiency of the path optimization on such computationally demanding potentials, we combined HFB with conjugate gradient (CG) optimization. The combined CG-HFB method was used to study two biologically relevant reactions, namely, L- to D-alanine amino acid inversion and alcohol acylation by amides. The optimized paths revealed several unexpected reaction steps in the gas phase. For example, on the B3LYP∕6-31G(d,p) potential, we found that alanine inversion proceeded via previously unknown intermediates, 2-iminopropane-1,1-diol and 3-amino-3-methyloxiran-2-ol. The CG-HFB method accurately located transition states, aiding in the interpretation of complex reaction mechanisms. Thus, on the B3LYP∕6-31G(d,p) potential, the gas phase activation barriers for the inversion and acylation reactions were 50.5 and 39.9 kcal∕mol, respectively. These barriers determine the spontaneous loss of amino acid chirality and cleavage of peptide bonds in proteins. We conclude that the combined CG-HFB method further advances QM and QM∕MM studies of reaction mechanisms.

  20. Implementation of a vibrationally linked chemical reaction model for DSMC

    Science.gov (United States)

    Carlson, A. B.; Bird, Graeme A.

    1994-01-01

    A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.