WorldWideScience

Sample records for chemical vapor reaction

  1. Laser-induced chemical vapor deposition reactions

    International Nuclear Information System (INIS)

    Teslenko, V.V.

    1990-01-01

    The results of investigation of chemical reactions of deposition of different substances from the gas phase when using the energy of pulse quasicontinuous and continuous radiation of lasers in the wave length interval from 0.193 to 10.6 μm are generalized. Main attetion is paid to deposition of inorganic substances including nonmetals (C, Si, Ge and others), metals (Cu, Au, Zn, Cd, Al, Cr, Mo, W, Ni) and some simple compounds. Experimental data on the effect of laser radiation parameters and reagent nature (hydrides, halogenides, carbonyls, alkyl organometallic compounds and others) on the deposition rate and deposit composition are described in detail. Specific features of laser-chemical reactions of deposition and prospects of their application are considered

  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. Modeling of Sheath Ion-Molecule Reactions in Plasma Enhanced Chemical Vapor Deposition of Carbon Nanotubes

    Science.gov (United States)

    Hash, David B.; Govindan, T. R.; Meyyappan, M.

    2004-01-01

    In many plasma simulations, ion-molecule reactions are modeled using ion energy independent reaction rate coefficients that are taken from low temperature selected-ion flow tube experiments. Only exothermic or nearly thermoneutral reactions are considered. This is appropriate for plasma applications such as high-density plasma sources in which sheaths are collisionless and ion temperatures 111 the bulk p!asma do not deviate significantly from the gas temperature. However, for applications at high pressure and large sheath voltages, this assumption does not hold as the sheaths are collisional and ions gain significant energy in the sheaths from Joule heating. Ion temperatures and thus reaction rates vary significantly across the discharge, and endothermic reactions become important in the sheaths. One such application is plasma enhanced chemical vapor deposition of carbon nanotubes in which dc discharges are struck at pressures between 1-20 Torr with applied voltages in the range of 500-700 V. The present work investigates The importance of the inclusion of ion energy dependent ion-molecule reaction rates and the role of collision induced dissociation in generating radicals from the feedstock used in carbon nanotube growth.

  4. Understanding the reaction kinetics to optimize graphene growth on Cu by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Kraus, Juergen; Boebel, Lena; Zwaschka, Gregor; Guenther, Sebastian [Technische Universitaet Muenchen, Zentralinstitut fuer Katalyseforschung, Chemie Department, Physikalische Chemie mit Schwerpunkt Katalyse, Garching (Germany)

    2017-11-15

    Understanding and controlling the growth kinetics of graphene is a prerequisite to synthesize this highly wanted material by chemical vapor deposition on Cu, e.g. for the construction of ultra-stable electron transparent membranes. It is reviewed that Cu foils contain a considerable amount of carbon in the bulk which significantly exceeds the expected amount of thermally equilibrated dissolved carbon in Cu and that this carbon must be removed before any high quality graphene may be grown. Starting with such conditioned Cu foils, systematic studies of the graphene growth kinetics in a reactive CH{sub 4}/H{sub 2} atmosphere allow to extract the following meaningful data: prediction of the equilibrium constant of the graphene formation reaction within a precision of a factor of two, the confirmation that the graphene growth proceeds from a C(ad)-phase on Cu which is in thermal equilibrium with the reactive gas phase, its apparent activation barrier and finally the prediction of the achievable growth velocity of the growing graphene flakes during chemical vapor deposition. As a result of the performed study, growth parameters are identified for the synthesis of high quality monolayer graphene with single crystalline domains of 100-1000 μm in diameter within a reasonable growth time. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Kinetics of the tungsten hexafluoride-silane reaction for the chemical vapor deposition of tungsten

    International Nuclear Information System (INIS)

    Gokce, Huseyin.

    1991-01-01

    In this study, the kinetics of the low-pressure chemical vapor deposition (LPCVD) of tungsten by silane reduction of tungsten hexafluoride on Si(100) surfaces was studied. A single-wafer, cold-wall reactor was sued for the experiments. The SiH 4 /WF 6 ratio was 1.0. The pressure and temperature range were 1-10 torr and 137-385 degree C, respectively. Kinetic data were obtained in the absence of mass-transfer effects. The film thicknesses were measured by gravimetry. Scanning electron microscopy (SEM), Auger electron spectroscopy (AES), x-ray diffraction (XRD), and resistivity measurements were used to analyze the W films. For the horizontal substrate position and 4-minute reaction times, the apparent activation energies were determined to be 0.35 eV/atom for 10 torr, 0.17 eV/atom for 3 torr, and 0.08 eV/atom for 1 torr. Lower temperatures and higher pressures produced porous films, while higher temperatures and lower pressures resulted in continuous films with smoother surfaces. As the Si-W interface, a W(110) preferential orientation was observed. As the W films grew thicker, W orientation switched from (110) to (100). Apparent activation energy seems to change with thickness

  6. 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.

  7. 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

  8. Large-Scale Fabrication of Boron Nitride Nanotubes via a Facile Chemical Vapor Reaction Route and Their Cathodoluminescence Properties

    Directory of Open Access Journals (Sweden)

    Zhong Bo

    2011-01-01

    Full Text Available Abstract Cylinder- and bamboo-shaped boron nitride nanotubes (BNNTs have been synthesized in large scale via a facile chemical vapor reaction route using ammonia borane as a precursor. The structure and chemical composition of the as-synthesized BNNTs are extensively characterized by X-ray diffraction, scanning electron microscopy, high-resolution transmission electron microscopy, and selected-area electron diffraction. The cylinder-shaped BNNTs have an average diameter of about 100 nm and length of hundreds of microns, while the bamboo-shaped BNNTs are 100–500 nm in diameter with length up to tens of microns. The formation mechanism of the BNNTs has been explored on the basis of our experimental observations and a growth model has been proposed accordingly. Ultraviolet–visible and cathodoluminescence spectroscopic analyses are performed on the BNNTs. Strong ultraviolet emissions are detected on both morphologies of BNNTs. The band gap of the BNNTs are around 5.82 eV and nearly unaffected by tube morphology. There exist two intermediate bands in the band gap of BNNTs, which could be distinguishably assigned to structural defects and chemical impurities. Additional file 1 Click here for file

  9. Chemical vapor composites (CVC)

    International Nuclear Information System (INIS)

    Reagan, P.

    1993-01-01

    The Chemical Vapor Composite, CVC trademark , process fabricates composite material by simply mixing particles (powders and or fibers) with CVD reactants which are transported and co-deposited on a hot substrate. A key feature of the CVC process is the control provided by varing the density, geometry (aspect ratio) and composition of the entrained particles in the matrix material, during deposition. The process can fabricate composite components to net shape (± 0.013 mm) on a machined substrate in a single step. The microstructure of the deposit is described and several examples of different types of particles in the matrix are illustrated. Mechanical properties of SiC composite material fabricated with SiC powder and fiber will be presented. Several examples of low cost ceramic composite products will be shown. (orig.)

  10. Novel ion-molecular surface reaction to result in CH3 adsorbates on (111) surface of chemical vapor deposition diamond from ethane and surface anionic sites

    International Nuclear Information System (INIS)

    Komatsu, Shojiro; Okada, Katsuyuki; Shimizu, Yoshiki; Moriyoshi, Yusuke

    2001-01-01

    The existence of CH 3 adsorbates on (111) surface of chemical vapor deposited diamond, which was observed by scanning tunneling microscopy, was explained by the following S N 2 (bimolecular, substitutional, and nucleophilic) type surface reaction; C(s) - +C 2 H 6 ->C(s)-CH 3 +CH 3 - , where C(s) denotes a surface carbon atom. The activation energy was estimated to be 36.78 kcal/mol and the reaction proved to be exothermic with the enthalpy change of -9.250 kcal/mol, according to ab initio molecular orbital calculations at MP2/3-21+G * //RHF/3-21G * level; this result is consistent with typical substrate temperatures, namely about 900 degree C, for chemical vapor deposition of diamond. Charge transfer from the highest occupied molecular orbital of the surface anionic site to the lowest unoccupied molecular orbital of ethane, that is antibonding at the CH 3 - CH 3 bond, has been clearly visualized. A characteristic configuration of an ethane molecule which is associated with an anionic vacant site C(s) - on hydrogenated (111) surface of diamond was also found. [copyright] 2001 American Institute of Physics

  11. 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

  12. Microfluidic chemical reaction circuits

    Science.gov (United States)

    Lee, Chung-cheng [Irvine, CA; Sui, Guodong [Los Angeles, CA; Elizarov, Arkadij [Valley Village, CA; Kolb, Hartmuth C [Playa del Rey, CA; Huang, Jiang [San Jose, CA; Heath, James R [South Pasadena, CA; Phelps, Michael E [Los Angeles, CA; Quake, Stephen R [Stanford, CA; Tseng, Hsian-rong [Los Angeles, CA; Wyatt, Paul [Tipperary, IE; Daridon, Antoine [Mont-Sur-Rolle, CH

    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.

  13. Ultralow k films by using a plasma-enhanced chemical vapor deposition porogen approach: Study of the precursor reaction mechanisms

    International Nuclear Information System (INIS)

    Castex, A.; Jousseaume, V.; Deval, J.; Bruat, J.; Favennec, L.; Passemard, G.

    2008-01-01

    As interconnects are scaled down, much effort is made to achieve ultralow k material with a dielectric constant lower than 2.5. Thus, many new precursors are investigated in plasma-enhanced chemical vapor deposition. This is particularly true with the porogen approach where two molecules are used: an organosilicon to create the silicon matrix and an organic molecule ''porogen'' that creates material porosity during a post-treatment such as annealing. In this article, the influence of the organosilicon molecular structure is investigated. Two ''matrix precursors'' with different structures are therefore compared. The first one, referred to as D5, has a ring structure (decamethyl pentacyclosiloxane); the second one, referred to as DEOMS, has a star structure (diethoxymethyl silane). The porogen organic molecule, referred to as CHO, is cyclohexen oxide. The fragmentation paths of the precursor molecules in the plasma are investigated by quadrupole mass spectroscopy and the film structure is studied by Fourier transform infrared spectroscopy. The mass spectroscopy analysis shows that the fragmentation in plasma is highest for DEOMS, intermediate for CHO, and lowest for D5 in comparable process conditions. At the maximum plasma power setting, the loss rate, which yields molecule consumption, is 43%-81% for the D5-CHO mixture, respectively, and 73%-37% for the DEOMS-CHO mixture, respectively. This is related to higher bond-dissociation energy for the siloxane (Si-O-Si) link in D5 than silane (Si-H), silylethoxyde (Si-OC 2 H 5 ) in DEOMS, or C-C and epoxy cycle in CHO. Indeed, a higher electron-energy relative threshold for dissociation under electron impact is measured for D5 (around 7 eV) than for DEOMS and CHO (around 4 eV). Moreover, the fragment structures differ from one precursor to another. Methyl groups are abstracted from D5 and a few polysiloxane chains are produced from pentacycle opening and fragmentation. In the case of DEOMS, many single silicon

  14. Isothermal Vapor-Liquid Equilibrium in the Quaternary Water + 2-Propanol + Acetic Acid + Isopropyl Acetate System with Chemical Reaction

    Czech Academy of Sciences Publication Activity Database

    Teodorescu, M.; Aim, Karel; Wichterle, Ivan

    2001-01-01

    Roč. 46, č. 2 (2001), s. 261-266 ISSN 0021-9568 R&D Projects: GA ČR GA203/98/1446 Institutional research plan: CEZ:AV0Z4072921 Keywords : vapor-liquid equilibrium * quaternary water Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.960, year: 2001

  15. Microwave assisted chemical vapor infiltration

    International Nuclear Information System (INIS)

    Devlin, D.J.; Currier, R.P.; Barbero, R.S.; Espinoza, B.F.; Elliott, N.

    1991-01-01

    A microwave assisted process for production of continuous fiber reinforced ceramic matrix composites is described. A simple apparatus combining a chemical vapor infiltration reactor with a conventional 700 W multimode oven is described. Microwave induced inverted thermal gradients are exploited with the ultimate goal of reducing processing times on complex shapes. Thermal gradients in stacks of SiC (Nicalon) cloths have been measured using optical thermometry. Initial results on the ''inside out'' deposition of SiC via decomposition of methyltrichlorosilane in hydrogen are presented. Several key processing issues are identified and discussed. 5 refs

  16. Overview of chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Besmann, T.M.; Stinton, D.P.; Lowden, R.A.

    1993-06-01

    Chemical vapor infiltration (CVI) is developing into a commercially important method for the fabrication of continuous filament ceramic composites. Current efforts are focused on the development of an improved understanding of the various processes in CVI and its modeling. New approaches to CVI are being explored, including pressure pulse infiltration and microwave heating. Material development is also proceeding with emphasis on improving the oxidation resistance of the interfacial layer between the fiber and matrix. This paper briefly reviews these subjects, indicating the current state of the science and technology.

  17. Optimization of Gas Composition Used in Plasma Chemical Vaporization Machining for Figuring of Reaction-Sintered Silicon Carbide with Low Surface Roughness.

    Science.gov (United States)

    Sun, Rongyan; Yang, Xu; Ohkubo, Yuji; Endo, Katsuyoshi; Yamamura, Kazuya

    2018-02-05

    In recent years, reaction-sintered silicon carbide (RS-SiC) has been of interest in many engineering fields because of its excellent properties, such as its light weight, high rigidity, high heat conductance and low coefficient of thermal expansion. However, RS-SiC is difficult to machine owing to its high hardness and chemical inertness and because it contains multiple components. To overcome the problem of the poor machinability of RS-SiC in conventional machining, the application of atmospheric-pressure plasma chemical vaporization machining (AP-PCVM) to RS-SiC was proposed. As a highly efficient and damage-free figuring technique, AP-PCVM has been widely applied for the figuring of single-component materials, such as Si, SiC, quartz crystal wafers, and so forth. However, it has not been applied to RS-SiC since it is composed of multiple components. In this study, we investigated the AP-PCVM etching characteristics for RS-SiC by optimizing the gas composition. It was found that the different etching rates of the different components led to a large surface roughness. A smooth surface was obtained by applying the optimum gas composition, for which the etching rate of the Si component was equal to that of the SiC component.

  18. Chemical burn or reaction

    Science.gov (United States)

    Chemicals that touch skin can lead to a reaction on the skin, throughout the body, or both. ... leave the person alone and watch carefully for reactions affecting the entire body. Note: If a chemical gets into the eyes, the eyes should be ...

  19. Thermal plasma chemical vapor deposition

    International Nuclear Information System (INIS)

    Heberlein, J.; Pfender, E.

    1993-01-01

    Thermal plasmas, with temperatures up to and even exceeding 10 4 K, are capable of producing high density vapor phase precursors for the deposition of relatively thick films. Although this technology is still in its infancy, it will fill the void between the relatively slow deposition processes such as physical vapor deposition and the high rate thermal spray deposition processes. In this chapter, the present state-of-the-art of this field is reviewed with emphasis on the various types of reactors proposed for this emerging technology. Only applications which attracted particular attention, namely diamond and high T c superconducting film deposition, are discussed in greater detail. (orig.)

  20. Chemical kinetics and reaction mechanism

    International Nuclear Information System (INIS)

    Jung, Ou Sik; Park, Youn Yeol

    1996-12-01

    This book is about chemical kinetics and reaction mechanism. It consists of eleven chapters, which deal with reaction and reaction speed on reaction mechanism, simple reaction by rate expression, reversible reaction and simultaneous reaction, successive reaction, complicated reaction mechanism, assumption for reaction mechanism, transition state theory, successive reaction and oscillating reaction, reaction by solution, research method high except kinetics on reaction mechanism, high reaction of kinetics like pulsed radiolysis.

  1. 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

  2. Composition control of low-volatile solids through chemical vapor transport reactions. III. The example of gallium monoselenide: Control of the polytypic structure, non-stoichiometry and properties

    International Nuclear Information System (INIS)

    Zavrazhnov, A.; Naumov, A.; Sidey, V.; Pervov, V.

    2012-01-01

    Highlights: ► This work is devoted to the composition control of solids with selective CVT method. ► Phase identity and non-stoichiometry of solids (GaSe, etc.) depend on CVT-temperatures. ► The interrelation between the properties of GaSe and CVT conditions is also found. ► For iodide transporting system the diagram of phase stability of solids is adjusted. ► High temperatures and Se-rich non-stoichiometry are necessary for γ-GaSe stability. - Abstract: By means of particular examples, the present work demonstrates the possibility of directed delicate non-destructive control of structure, composition and properties of inorganic solids using the method of selective chemical vapor transport (SCVT). Gallium monoselenide GaSe is the main model object. Additional, though less detailed, explanation is given by the example of gallium monosulfide GaS. Experimental evidences on the possibility of the control of polytypic structure, non-stoichiometry and properties of gallium monoselenide were obtained in non-isothermal variant of selective chemical vapor transport which has non-destructive character. Diagnostics of the phase (polytypic) composition and non-stoichiometry of GaSe was performed with the use of X-ray diffractometry as well as with the use of cathode luminescence spectra. It was experimentally found that there exists a connection of non-stoichiometry and the properties of gallium selenides with the determining conditions of selective chemical vapor transport: temperature of controlled sample (T 2 ) and the difference of temperatures between the hot and cold zones (ΔT). It is shown that the phase diagram of Ga–Se system needs to be partially revised near the composition of Ga 1 Se 1 . The reason for such revision is the fact that two polytypes (ε-GaSe and γ-GaSe) exist on this phase diagram as independent phases.

  3. Global Controllability of Chemical Reactions

    OpenAIRE

    Drexler, Dániel András; Tóth, János

    2015-01-01

    Controllability of chemical reactions is an important problem in chemical engineering science. In control theory, analysis of the controllability of linear systems is well-founded, however the dynamics of chemical reactions is usually nonlinear. Global controllability properties of chemical reactions are analyzed here based on the Lie-algebra of the vector fields associated to elementary reactions. A chemical reaction is controllable almost everywhere if all the reaction rate coefficients can...

  4. Enhancing chemical reactions

    Science.gov (United States)

    Morrey, John R.

    1978-01-01

    Methods of enhancing selected chemical reactions. The population of a selected high vibrational energy state of a reactant molecule is increased substantially above its population at thermal equilibrium by directing onto the molecule a beam of radiant energy from a laser having a combination of frequency and intensity selected to pump the selected energy state, and the reaction is carried out with the temperature, pressure, and concentrations of reactants maintained at a combination of values selected to optimize the reaction in preference to thermal degradation by transforming the absorbed energy into translational motion. The reaction temperature is selected to optimize the reaction. Typically a laser and a frequency doubler emit radiant energy at frequencies of .nu. and 2.nu. into an optical dye within an optical cavity capable of being tuned to a wanted frequency .delta. or a parametric oscillator comprising a non-centrosymmetric crystal having two indices of refraction, to emit radiant energy at the frequencies of .nu., 2.nu., and .delta. (and, with a parametric oscillator, also at 2.nu.-.delta.). Each unwanted frequency is filtered out, and each desired frequency is focused to the desired radiation flux within a reaction chamber and is reflected repeatedly through the chamber while reactants are fed into the chamber and reaction products are removed therefrom.

  5. DuPont Chemical Vapor Technical Report

    International Nuclear Information System (INIS)

    MOORE, T.L.

    2003-01-01

    DuPont Safety Resources was tasked with reviewing the current chemical vapor control practices and providing preventive recommendations on best commercial techniques to control worker exposures. The increased focus of the tank closure project to meet the 2024 Tri-Party Agreement (TPA) milestones has surfaced concerns among some CH2MHill employees and other interested parties. CH2MHill is committed to providing a safe working environment for employees and desires to safely manage the tank farm operations using appropriate control measures. To address worker concerns, CH2MHill has chartered a ''Chemical Vapors Project'' to integrate the activities of multiple CH2MHill project teams, and solicit the expertise of external resources, including an independent Industrial Hygiene expert panel, a communications consultant, and DuPont Safety Resources. Over a three-month time period, DuPont worked with CH2MHill ESH and Q, Industrial Hygiene, Engineering, and the independent expert panel to perform the assessment. The process included overview presentations, formal interviews, informal discussions, documentation review, and literature review. DuPont Safety Resources concluded that it is highly unlikely that workers in the tank farms are exposed to chemicals above established standards. Additionally, the conventional and radiological chemistry is understood, the inherent chemical hazards are known, and the risk associated with chemical vapor exposure is properly managed. The assessment highlighted management's commitment to addressing chemical vapor hazards and controlling the associated risks. Additionally, we found the Industrial Hygiene staff to be technically competent and well motivated. The tank characterization data resides in a comprehensive database containing the tank chemical compositions and relevant airborne concentrations

  6. Introduction to chemical reaction engineering

    International Nuclear Information System (INIS)

    Kim, Yeong Geol

    1990-10-01

    This deals with chemical reaction engineering with thirteen chapters. The contents of this book are introduction on reaction engineering, chemical kinetics, thermodynamics and chemical reaction, abnormal reactor, non-isothermal reactor, nonideal reactor, catalysis in nonuniform system, diffusion and reaction in porosity catalyst, design catalyst heterogeneous reactor in solid bed, a high molecule polymerization, bio reaction engineering, reaction engineering in material process, control multi-variable reactor process using digital computer.

  7. 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.

  8. Comparing chemical reaction networks

    DEFF Research Database (Denmark)

    Cardelli, Luca; Tribastone, Mirco; Tschaikowski, Max

    2017-01-01

    We study chemical reaction networks (CRNs) as a kernel model of concurrency provided with semantics based on ordinary differential equations. We investigate the problem of comparing two CRNs, i.e., to decide whether the solutions of a source and of a target CRN can be matched for an appropriate...... choice of initial conditions. Using a categorical framework, we extend and unify model-comparison approaches based on dynamical (semantic) and structural (syntactic) properties of CRNs. Then, we provide an algorithm to compare CRNs, running linearly in time with respect to the cardinality of all possible...... comparisons. Finally, using a prototype implementation, CAGE, we apply our results to biological models from the literature....

  9. Ceramic composites by chemical vapor infiltration

    International Nuclear Information System (INIS)

    Stinton, D.P.

    1987-01-01

    Composites consisting of silicon carbide matrices reinforced with continuous ceramic fibers are being developed for high-temperature structural applications. Chemical vapor deposition (CVD) techniques are very effective in fabricating composites with high strengths and exceptional fracture toughness. Mechanical properties of infiltrated composites are controlled by the strength of the interfacial bond between the fibers and matrix. This paper describes two CVD techniques and reviews the models being developed to better understand and control the infiltration process

  10. Kinetics of chemical vapor deposition of boron on molybdenum

    International Nuclear Information System (INIS)

    Tanaka, W.; Nakaanishi, N.; Kato, E.

    1987-01-01

    Experimental rate data of chemical vapor deposition of boron by reduction of boron trichloride with hydrogen are analyzed to determine the reaction mechanism. The reaction orders with respect to the partial pressures of hydrogen and boron trichloride are one half and one third, respectively. It has been found that the outer layer of a deposited film is Mo/sub 2/B/sub 5/ and the inner layer is MoB by the use of X-ray diffraction and EPMA line analysis

  11. Preparation of hafnium carbide by chemical vapor deposition

    International Nuclear Information System (INIS)

    Hertz, Dominique.

    1974-01-01

    Hard, adhesive coatings of single-phase hafnium carbide were obtained by chemical vapor reaction in an atmosphere containing hafnium tetrachloride, methane and a large excess of hydrogen. By varying the gas phase composition and temperature the zones of formation of the different solid phases were studied and the growth of elementary hafnium and carbon deposits evaluated separately. The results show that the mechanism of hafnium carbide deposition does not hardly involve phenomene of homogeneous-phase methane decomposition or tetrachloride reduction by hydrogen unless the atmosphere is very rich or very poor in methane with respect to tetrachloride. However, hydrogen acting inversely on these two reactions, affects the stoichiometry of the substance deposited. The methane decomposition reaction is fairly slow, the reaction leading to hafnium carbide deposition is faster and that of tetrachloride reduction by hydrogen is quite fast [fr

  12. The reaction kinetics of lithium salt with water vapor

    International Nuclear Information System (INIS)

    Balooch, M.; Dinh, L.N.; Calef, D.F.

    2002-01-01

    The interaction of lithium salt (LiH and/or LiD) with water vapor in the partial pressure range of 10 -5 -2657 Pa has been investigated. The reaction probability of water with LiH cleaved in an ultra high vacuum environment was obtained using the modulated molecular beam technique. This probability was 0.11 and independent of LiH surface temperature, suggesting a negligible activation energy for the reaction in agreement with quantum chemical calculations. The value gradually reduced, however, to 0.007 as the surface concentration of oxygen containing product approached full coverage. As the film grew beyond a monolayer, the phase lag of hydrogen product increased from 0 deg. C to 20 deg. C and the reaction probability reduced further until it approached our detection limit (∼10 -4 ). This phase lag was attributed to a diffusion-limited process in this regime. For micrometer thick hydroxide films grown in high moisture concentration environment on LiD and LiH, the reaction probability reduced to ∼4x10 -7 and was independent of exposure time. In this regime of thick hydroxide films (LiOH and/or LiOD), microcracks generated in the films to release stress provided easier pathways for moisture to reach the interface. A modified microscope, capable of both atomic force microscopy and nanoindentation, was also employed to investigate the surface morphology of hydroxide monohydrate (LiOH · H 2 O and/or LiOD · H 2 O) grown on hydroxide at high water vapor partial pressures and the kinetics of this growth

  13. Kinetics of chemical vapor deposition of boron on molybdenum

    International Nuclear Information System (INIS)

    Tanaka, H.; Nakanishi, N.; Kato, E.

    1987-01-01

    Experimental rate data of chemical vapor deposition of boron by reduction of boron trichloride with hydrogen are analyzed to determine the reaction mechanism. The experiments were conducted at atmospheric pressure. The weight change of the sample was noted by means of a thermobalance. Molybdenum was used as the substrate. It has been found that the outer layer of the deposited film is Mo/sub 2/B/sub 5/ and the inner layer is MoB, and in the stational state of the reaction, the diffusion in the solid state is considered not to be rate controlling. When mass transport limitation was absent, the reaction orders with respect to boron trichloride and hydrogen were one third and one half, respectively. By comparing these orders with those obtained from Langmuir-Hinshelwood type equations, the rate controlling mechanism is identified to be the desorption of hydrogen chloride from the substrate

  14. Insights into the mechanisms on chemical reactions: reaction paths for chemical reactions

    International Nuclear Information System (INIS)

    Dunning, T.H. Jr.; Rosen, E.; Eades, R.A.

    1987-01-01

    We report reaction paths for two prototypical chemical reactions: Li + HF, an electron transfer reaction, and OH + H 2 , an abstraction reaction. In the first reaction we consider the connection between the energetic terms in the reaction path Hamiltonian and the electronic changes which occur upon reaction. In the second reaction we consider the treatment of vibrational effects in chemical reactions in the reaction path formalism. 30 refs., 9 figs

  15. Study of kinetics of reaction of lithium deuteride powder with O2, CO2 and water vapor

    International Nuclear Information System (INIS)

    Li Gan; Lu Guangda; Jing Wenyong; Qin Cheng

    2004-01-01

    The kinetics of reaction of lithium deuteride powder with O 2 , CO 2 and water vapor is studied. The experimental results show that lithium deuteride reacts with O 2 and CO 2 at very small reaction rate but with water vapor at comparatively larger rate at room temperature (≅28 degree C). The reaction process with water vapor could be described using the unreacted shrinking core model. The second-order kinetics is appropriate for the chemical reaction on the surface of lithium deuteride and reaction rate constant is 0.281 kPa -1 ·min -1

  16. Uranium/water vapor reactions in gaseous atmospheres

    International Nuclear Information System (INIS)

    Jackson, R.L.; Condon, J.B.; Steckel, L.M.

    1977-07-01

    Experiments have been performed to determine the effect of varying humidities, gaseous atmospheres, and temperatures on the uranium/water vapor reaction. A balance, which allowed continuous in-system weighings, was used to determine the rates of the uranium/water vapor reactions at water vapor pressures of 383, 1586, and 2853 Pa and at temperatures of 80, 100, and 150 0 C in atmospheres of hydrogen, argon, or argon/oxygen mixtures. Based on rate data, the reactions were characterized as hydriding or nonhydriding. Hydriding reactions were found to be preferred in moist hydrogen systems at the higher temperatures and the lower humidities. The presence of hydrogen in hydriding systems was found to initially inhibit the reaction, but causes an acceleration of the rate in the final stages. In general, reaction rates of hydriding systems approached the hydriding rates calculated and observed in dry hydrogen. Hydriding and nonhydriding reaction rates showed a positive correlation to temperature and water vapor pressure. Final reaction rates in moist argon/oxygen mixtures of 1.93, 4.57, and 9.08 mole percent oxygen were greater than the rates observed in moist hydrogen or argon. Final reaction rates were negatively correlated to the oxygen concentration

  17. Classification Characteristics of Carbon Nanotube Polymer Composite Chemical Vapor Detectors

    National Research Council Canada - National Science Library

    Hinshaw, Huynh A

    2006-01-01

    .... This is accomplished by the detection and identification of chemical agents. The Air Force has several instruments to detect chemical vapors, but is always looking for lighter, faster, and more accurate technology for a better capability...

  18. Reactions of atmospheric vapors with lunar soil

    International Nuclear Information System (INIS)

    Fuller, E.L. Jr.; Agron, P.A.

    1976-03-01

    Detailed experimental data have been acquired for the hydration of the surfaces of lunar fines. Inert vapor adsorption has been employed to measure the surface properties (surface energy, surface area, porosity, etc.) and changes wrought in the hydration-dehydration processes. Plausible mechanisms have been considered and the predominant process involves hydration of the metamict metallosilicate surfaces to form a hydrated laminar structure akin to terrestrial clays. Additional credence for this interpretation is obtained by comparison to existing geochemical literature concerning terrestrial weathering of primary metallosilicates. The surface properties of the hydrated lunar fines are compared favorably to those of terrestrial clay minerals. In addition, experimental results are given to show that fresh disordered surfaces of volcanic sand react with water vapor in a manner virtually identical to the majority of the lunar fines. The results show that ion track etching and/or grain boundary attack are minor contributions in the weathering of lunar fines in the realm of our microgravimetric experimental conditions. 14 references

  19. Runaway chemical reaction exposes community to highly toxic chemicals

    International Nuclear Information System (INIS)

    Kaszniak, Mark; Vorderbrueggen, John

    2008-01-01

    The U.S. Chemical Safety and Hazard Investigation Board (CSB) conducted a comprehensive investigation of a runaway chemical reaction at MFG Chemical (MFG) in Dalton, Georgia on April 12, 2004 that resulted in the uncontrolled release of a large quantity of highly toxic and flammable allyl alcohol and allyl chloride into the community. Five people were hospitalized and 154 people required decontamination and treatment for exposure to the chemicals. This included police officers attempting to evacuate the community and ambulance personnel who responded to 911 calls from residents exposed to the chemicals. This paper presents the findings of the CSB report (U.S. Chemical Safety and Hazard Investigation Board (CSB), Investigation Report: Toxic Chemical Vapor Cloud Release, Report No. 2004-09-I-GA, Washington DC, April 2006) including a discussion on tolling practices; scale-up of batch reaction processes; Process Safety Management (PSM) and Risk Management Plan (RMP) implementation; emergency planning by the company, county and the city; and emergency response and mitigation actions taken during the incident. The reactive chemical testing and atmospheric dispersion modeling conducted by CSB after the incident and recommendations adopted by the Board are also discussed

  20. Chemical vapor deposition of yttria stabilized zirconia in porous substrates

    International Nuclear Information System (INIS)

    Carolan, M.F.; Michaels, J.N.

    1987-01-01

    Electrochemical vapor deposition (EVD) of yttria stabilized zirconia (YSZ) is the preferred route to the production of thin films of YSZ on porous substrates. This process has been used in the construction of both fuel cells and steam electrolyzers. A critical aspect of the EVD process is an initial chemical vapor deposition phase in which the pores of a porous substrate are plugged by YSZ. In this process, water vapor and a mixture of gaseous zirconium chloride and yttrium chloride diffuse into the porous substrate from opposite sides and react to form YSZ and HCl ga. During the second stage of the process a continuous dense film of electrolyte is formed by a tarnishing-type process. Experimentally it is observed that the pores plug within a few pore diameters of the metal chloride face of the substrate. A kinetic rate expression that is first order in metal chloride but zero order in water is best able to explain this phenomenon. With this rate expression, the pores always plug near the metal chloride face. The model predicts less pore narrowing to occur as the ratio of the reaction rate to the diffusion rate of the metal chloride is increased. A kinetic rate expression that is first order in both water and metal chloride predicts that the pores plug much deeper in the substrate

  1. 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.

  2. 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.

  3. 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

  4. Chemical vapor deposition (CVD) of uranium for alpha spectrometry

    International Nuclear Information System (INIS)

    Ramirez V, M. L.; Rios M, C.; Ramirez O, J.; Davila R, J. I.; Mireles G, F.

    2015-09-01

    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)

  5. Fabrication of Cf/SiC composite by chemical vapor infiltration

    International Nuclear Information System (INIS)

    Park, Ji Yeon; Kim, Weon Ju

    2003-07-01

    This technical report reviewed the fabrication process of fiber reinforced ceramic composites, characteristics of the chemical vapor infiltration process, and applications for C f /SiC composite to develop a carbon fiber reinforced silicon carbide composite. Infiltration process was performed by the chemical vapor infiltration process using methyltrichlorosilane and hydrogen gas as a source and a diluent, respectively. Infiltration behavior, phase analysis, microstructure observation were carried out. Parameter study results of C f /SiC composite fabricated with some variables such as reaction pressure, reaction temperature, input gas ratio and preform thickness were described

  6. Reaction rate constant for uranium in water and water vapor

    Energy Technology Data Exchange (ETDEWEB)

    TRIMBLE, D.J.

    1998-11-09

    The literature on uranium oxidation in water and oxygen free water vapor was reviewed. Arrhenius rate equations were developed from the review data. These data and equations will be used as a baseline from which to compare reaction rates measured for K Basin fuel.

  7. HANFORD CHEMICAL VAPORS WORKER CONCERNS and EXPOSURE EVALUATION

    International Nuclear Information System (INIS)

    ANDERSON, T.J.

    2006-01-01

    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

  8. Understanding the chemical vapor deposition of diamond: recent progress

    International Nuclear Information System (INIS)

    Butler, J E; Mankelevich, Y A; Cheesman, A; Ma, Jie; Ashfold, M N R

    2009-01-01

    In this paper we review and provide an overview to the understanding of the chemical vapor deposition (CVD) of diamond materials with a particular focus on the commonly used microwave plasma-activated chemical vapor deposition (MPCVD). The major topics covered are experimental measurements in situ to diamond CVD reactors, and MPCVD in particular, coupled with models of the gas phase chemical and plasma kinetics to provide insight into the distribution of critical chemical species throughout the reactor, followed by a discussion of the surface chemical process involved in diamond growth.

  9. Synthesis of chiral polyaniline films via chemical vapor phase polymerization

    DEFF Research Database (Denmark)

    Chen, J.; Winther-Jensen, B.; Pornputtkul, Y.

    2006-01-01

    Electrically and optically active polyaniline films doped with (1)-(-)-10- camphorsulfonic acid were successfully deposited on nonconductive substrates via chemical vapor phase polymerization. The above polyaniline/ R- camphorsulfonate films were characterized by electrochemical and physical...

  10. Scattering theory and chemical reactions

    International Nuclear Information System (INIS)

    Kuppermann, A.

    1988-01-01

    In this course, scattering theory and chemical reactions are presented including scattering of one particle by a potential, n-particle systems, colinear triatomic molecules and the study of reactive scattering for 3-dimensional triatomic systems. (A.C.A.S.) [pt

  11. Chemically assisted release of transition metals in graphite vaporizers for atomic spectrometry

    International Nuclear Information System (INIS)

    Katskov, Dmitri; Darangwa, Nicholas; Grotti, Marco

    2006-01-01

    The processes associated with the vaporization of microgram samples and modifiers in a graphite tube ET AAS were investigated by the example of transition metals. The vapor absorption spectra and vaporization behavior of μg-amounts Cd, Zn, Cu, Ag, Au, Ni, Co, Fe, Mn and Cr were studied using the UV spectrometer with CCD detector, coupled with a continuum radiation source. The pyrocoated, Ta or W lined tubes, with Ar or He as internal gases, and filter furnace were employed in the comparative experiments. It was found that the kinetics of atomic vapor release changed depending on the specific metal-substrate-gas combination; fast vaporization at the beginning was followed by slower 'tailing.' The absorption continuum, overlapped by black body radiation at longer wavelengths, accompanied the fast vaporization mode for all metals, except Cd and Zn. The highest intensity of the continuum was observed in the pyrocoated tube with Ar. For Cu and Ag the molecular bands overlapped the absorption continuum; the continuum and bands were suppressed in the filter furnace. It is concluded that the exothermal interaction of sample vapor with the material of the tube causes the energy evolution in the gas phase. The emitted heat is dispersed near the tube wall in the protective gas and partially transferred back to the surface of the sample, thus facilitating the vaporization. The increased vapor flow causes over-saturation and gas-phase condensation in the absorption volume at some distance from the wall, where the gas temperature is not affected by the reaction. The condensation is accompanied by the release of phase transition energy via black body radiation and atomic emission. The particles of condensate and molecular clusters cause the scattering of light and molecular absorption; slow decomposition of the products of the sample vapor-substrate reaction produces the 'tailing' of atomic absorption signal. The interaction of graphite with metal vapor or oxygen, formed in the

  12. 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...

  13. The chemical vapor deposition of zirconium carbide onto ceramic substrates

    International Nuclear Information System (INIS)

    Glass A, John Jr.; Palmisiano, Nick Jr.; Welsh R, Edward

    1999-01-01

    Zirconium carbide is an attractive ceramic material due to its unique properties such as high melting point, good thermal conductivity, and chemical resistance. The controlled preparation of zirconium carbide films of superstoichiometric, stoichiometric, and substoichiometric compositions has been achieved utilizing zirconium tetrachloride and methane precursor gases in an atmospheric pressure high temperature chemical vapor deposition system

  14. Exchange reaction between tritiated hydrogen and water vapor

    International Nuclear Information System (INIS)

    Yamada, Koichi; Takano, Kenichi; Watanabe, Tamaki.

    1979-01-01

    Exchange reaction of tritiated hydrogen to water vapor under the condition of tritium gas concentration between 1 μCi/l and 1 mCi/l was studied. Tritium gas with hydrogen gas of 5 Torr and water of 20 mg were enclosed in a Pyrex glass ampule with volume of about 100 ml. The mixed gas with water vapor was heated with electric furnace. The heating time was between 2 and 100 hr, and the temperature was 776, 725, 675, 621, and 570.5 0 K. After heating, tritiated water was trapped with liquid nitrogen, and counted with a liquid scintillation counter. The radioactive concentration of initial tritiated hydrogen was measured with a calibrated ionization chamber. The main results obtained are as follows; 1) the concentration of produced tritiated water is well proportioned to that of initial tritiated hydrogen, 2) the activation energy of exchange reaction from tritiated hydrogen to tritiated water is 26.2 kcal/mol and that of inverse reaction is 27.4 kcal/mol, 3) the reaction rate at room temperature which calculated with activation energy is 1.04 x 10 -13 day -1 , and then exchange reaction at room temperature is negligible. (author)

  15. Chemically vapor deposited coatings for multibarrier containment of nuclear wastes

    International Nuclear Information System (INIS)

    Rusin, J.M.; Shade, J.W.; Kidd, R.W.; Browning, M.F.

    1981-01-01

    Chemical vapor deposition (CVD) was selected as a feasible method to coat ceramic cores, since the technology has previously been demonstrated for high-temperature gas-cooled reactor (HTGR) fuel particles. CVD coatings, including SiC, PyC (pyrolytic carbon), SiO 2 , and Al 2 O 3 were studied. This paper will discuss the development and characterization of PyC and Al 2 O 3 CVD coatings on supercalcine cores. Coatings were applied to 2 mm particles in either fluidized or vibrating beds. The PyC coating was deposited in a fluidized bed with ZrO 2 diluent from C 2 H 2 at temperatures between 1100 and 1200 0 C. The Al 2 O 3 coatings were deposited in a vibrated bed by a two-stage process to minimize loss of PyC during the overcoating operation. This process involved applying 10 μm of Al 2 O 3 using water vapor hydrolysis of AlCl 3 and then switching to the more surface-controlled hydrolysis via the H 2 + CO 2 reaction (3CO 2 + 3H 2 + 2AlCl 3 = Al 2 O 3 + 6HCl + 3CO). Typically, 50 to 80 μm Al 2 O 3 coatings were applied over 30 to 40 μm PyC coatings. The coatings were evaluated by metallographic examination, PyC oxidation tests, and leach resistance. After air oxidation for 100 hours at 750 0 C, the duplex PyC/Al 2 O 3 coated particles exhibited a weight loss of 0.01 percent. Leach resistance is being determined for temperatures from 50 to 150 0 C in various solutions. Typical results are given for selected ions. The leach resistance of supercalcine cores is significantly improved by the application of PyC and/or Al 2 O 3 coatings

  16. Amazing variational approach to chemical reactions

    OpenAIRE

    Fernández, Francisco M.

    2009-01-01

    In this letter we analyse an amazing variational approach to chemical reactions. Our results clearly show that the variational expressions are unsuitable for the analysis of empirical data obtained from chemical reactions.

  17. 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......, not a sufficient condition in order to establish genuine tunneling as a result of quantum dynamics. This proposition is illustrated for a two-dimensional model potential describing dissociative sticking of N-2 on Ru(s). It is suggested that the remarkable heavy atom tunneling, found in this system, is related...

  18. Quantum indistinguishability in chemical reactions.

    Science.gov (United States)

    Fisher, Matthew P A; Radzihovsky, Leo

    2018-05-15

    Quantum indistinguishability plays a crucial role in many low-energy physical phenomena, from quantum fluids to molecular spectroscopy. It is, however, typically ignored in most high-temperature processes, particularly for ionic coordinates, implicitly assumed to be distinguishable, incoherent, and thus well approximated classically. We explore enzymatic chemical reactions involving small symmetric molecules and argue that in many situations a full quantum treatment of collective nuclear degrees of freedom is essential. Supported by several physical arguments, we conjecture a "quantum dynamical selection" (QDS) rule for small symmetric molecules that precludes chemical processes that involve direct transitions from orbitally nonsymmetric molecular states. As we propose and discuss, the implications of the QDS rule include ( i ) a differential chemical reactivity of para- and orthohydrogen, ( ii ) a mechanism for inducing intermolecular quantum entanglement of nuclear spins, ( iii ) a mass-independent isotope fractionation mechanism, ( iv ) an explanation of the enhanced chemical activity of "reactive oxygen species", ( v ) illuminating the importance of ortho-water molecules in modulating the quantum dynamics of liquid water, and ( vi ) providing the critical quantum-to-biochemical linkage in the nuclear spin model of the (putative) quantum brain, among others.

  19. Learning to Predict Chemical Reactions

    Science.gov (United States)

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

    2011-01-01

    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, or 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 dataset consisting of 1630 full multi-step 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 non-productive 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

  20. 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

  1. 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.

  2. 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.

  3. SAW Sensors for Chemical Vapors and Gases

    Science.gov (United States)

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

    2017-01-01

    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. PMID:28397760

  4. Reaction of water vapor with a clean liquid uranium surface

    International Nuclear Information System (INIS)

    Siekhaus, W.

    1985-01-01

    To study the reaction of water vapor with uranium, we have exposed clean liquid uranium surfaces to H 2 O under UHV conditions. We have measured the surface concentration of oxygen as a function of exposure, and determined the maximum attainable surface oxygen concentration X 0 /sup s/ as a function of temperature. We have used these measurements to estimate, close to the melting point, the solubility of oxygen (X 0 /sup b/, -4 ) and its surface segregation coefficient β/sup s/(> 10 3 ). 8 refs., 5 figs., 1 tab

  5. Chemical vapor deposition: A technique for applying protective coatings

    Energy Technology Data Exchange (ETDEWEB)

    Wallace, T.C. Sr.; Bowman, M.G.

    1979-01-01

    Chemical vapor deposition is discussed as a technique for applying coatings for materials protection in energy systems. The fundamentals of the process are emphasized in order to establish a basis for understanding the relative advantages and limitations of the technique. Several examples of the successful application of CVD coating are described. 31 refs., and 18 figs.

  6. Effect of vapor-phase oxygen on chemical vapor deposition growth of graphene

    Science.gov (United States)

    Terasawa, Tomo-o.; Saiki, Koichiro

    2015-03-01

    To obtain a large-area single-crystal graphene, chemical vapor deposition (CVD) growth on Cu is considered the most promising. Recently, the surface oxygen on Cu has been found to suppress the nucleation of graphene. However, the effect of oxygen in the vapor phase was not elucidated sufficiently. Here, we investigate the effect of O2 partial pressure (PO2) on the CVD growth of graphene using radiation-mode optical microscopy. The nucleation density of graphene decreases monotonically with PO2, while its growth rate reaches a maximum at a certain pressure. Our results indicate that PO2 is an important parameter to optimize in the CVD growth of graphene.

  7. 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.

  8. The reaction of unirradiated and irradiated nuclear graphites with water vapor in helium

    International Nuclear Information System (INIS)

    Imai, Hisashi; Nomura, Shinzo; Kurosawa, Takeshi; Fujii, Kimio; Sasaki, Yasuichi

    1980-10-01

    Nuclear graphites more than 10 brands were oxidized with water vapor in helium and then some selected graphites were irradiated with fast neutron in the Japan Materials Testing Reactor to clarify the effect of radiation damage of graphite on their reaction behaviors. The reaction was carried out under a well defined condition in the temperature range 800 -- 1000 0 C at concentrations of water vapor 0.38 -- 1.30 volume percent in helium flow of total pressure of 1 atm. The chemical reactivity of graphite irradiated at 1000 +- 50 0 C increased linearly with neutron fluence until irradiation of 3.2 x 10 21 n/cm 2 . The activation energy for the reaction was found to decrease with neutron fluence for almost all the graphites, except for a few ones. The order of reaction increased from 0.5 for the unirradiated graphite to 1.0 for the graphite irradiated up to 6.0 x 10 20 n/cm 2 . Experiment was also performed to study a superposed effect between the influence of radiation damage of graphite and the catalytic action of barium on the reaction rate, as well as the effect of catalyser of barium. It was shown that these effects were not superposed upon each other, although barium had a strong catalytic action on the reaction. (author)

  9. Catalytic activation of molecular hydrogen in alkyne hydrogenation reactions by lanthanide metal vapor reaction products

    International Nuclear Information System (INIS)

    Evans, W.J.; Bloom, I.; Engerer, S.C.

    1983-01-01

    A rotary metal vapor was used in the synthesis of Lu, Er, Nd, Sm, Yb, and La alkyne, diene, and phosphine complexes. A typical catalytic hydrogenation experiment is described. The lanthanide metal vapor product is dissolved in tetrahydrofuran or toluene and placed in a pressure reaction vessel 3-hexyne (or another substrate) is added, the chamber attached to a high vacuum line, cooled to -196 0 C, evacuated, warmed to ambient temperature and hydrogen is added. The solution is stirred magnetically while the pressure in monitored. The reaction products were analyzed by gas chromatography. Rates and products of various systems are listed. This preliminary survey indicates that catalytic reaction chemistry is available to these metals in a wide range of coordination environments. Attempts to characterize these compounds are hampered by their paramagnetic nature and their tendency to polymerize

  10. 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.

  11. Infrared laser-induced chemical reactions

    International Nuclear Information System (INIS)

    Katayama, Mikio

    1978-01-01

    The experimental means which clearly distinguishes between infrared ray-induced reactions and thermal reactions has been furnished for the first time when an intense monochromatic light source has been obtained by the development of infrared laser. Consequently, infrared laser-induced chemical reactions have started to develop as one field of chemical reaction researches. Researches of laser-induced chemical reactions have become new means for the researches of chemical reactions since they were highlighted as a new promising technique for isotope separation. Specifically, since the success has been reported in 235 U separation using laser in 1974, comparison of this method with conventional separation techniques from the economic point of view has been conducted, and it was estimated by some people that the laser isotope separation is cheaper. This report briefly describes on the excitation of oscillation and reaction rate, and introduces the chemical reactions induced by CW laser and TEA CO 2 laser. Dependence of reaction yield on laser power, measurement of the absorbed quantity of infrared ray and excitation mechanism are explained. Next, isomerizing reactions are reported, and finally, isotope separation is explained. It was found that infrared laser-induced chemical reactions have the selectivity for isotopes. Since it is evident that there are many examples different from thermal and photo-chemical reactions, future collection of the data is expected. (Wakatsuki, Y.)

  12. Single crystal diamond detectors grown by chemical vapor deposition

    International Nuclear Information System (INIS)

    Tuve, C.; Angelone, M.; Bellini, V.; Balducci, A.; Donato, M.G.; Faggio, G.; Marinelli, M.; Messina, G.; Milani, E.; Morgada, M.E.; Pillon, M.; Potenza, R.; Pucella, G.; Russo, G.; Santangelo, S.; Scoccia, M.; Sutera, C.; Tucciarone, A.; Verona-Rinati, G.

    2007-01-01

    The detection properties of heteropitaxial (polycrystalline, pCVD) and homoepitaxial (single crystal, scCVD) diamond films grown by microwave chemical vapor deposition (CVD) in the Laboratories of Roma 'Tor Vergata' University are reported. The pCVD diamond detectors were tested with α-particles from different sources and 12 C ions produced by 15MV Tandem accelerator at Southern National Laboratories (LNS) in Catania (Italy). pCVDs were also used to monitor 14MeV neutrons produced by the D-T plasma at Joint European Torus (JET), Culham, U.K. The limit of pCVDs is the poor energy resolution. To overcome this problem, we developed scCVD diamonds using the same reactor parameters that optimized pCVD diamonds. scCVD were grown on a low cost (100) HPHT single crystal substrate. A detector 110μm thick was tested under α-particles and under 14MeV neutron irradiation. The charge collection efficiency spectrum measured under irradiation with a triple α-particle source shows three clearly resolved peaks, with an energy resolution of about 1.1%. The measured spectra under neutron irradiation show a well separated C(n,α 0 ) 9 Be12 reaction peak with an energy spread of 0.5MeV for 14.8MeV neutrons and 0.3MeV for 14.1MeV neutrons, which are fully compatible with the energy spread of the incident neutron beams

  13. 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.

  14. Fabrication and evaluation of chemically vapor deposited tungsten heat pipe.

    Science.gov (United States)

    Bacigalupi, R. J.

    1972-01-01

    A network of lithium-filled tungsten heat pipes is being considered as a method of heat extraction from high temperature nuclear reactors. The need for material purity and shape versatility in these applications dictates the use of chemically vapor deposited (CVD) tungsten. Adaptability of CVD tungsten to complex heat pipe designs is shown. Deposition and welding techniques are described. Operation of two lithium-filled CVD tungsten heat pipes above 1800 K is discussed.

  15. Gas analysis during the chemical vapor deposition of carbon

    International Nuclear Information System (INIS)

    Lieberman, M.L.; Noles, G.T.

    1973-01-01

    Gas chromatographic analyses were performed during the chemical vapor deposition of carbon in both isothermal and thermal gradient systems. Such data offer insight into the gas phase processes which occur during deposition and the interrelations which exist between gas composition, deposition rate, and resultant structure of the deposit. The results support a carbon CVD model presented previously. The application of chromatographic analysis to research, development, and full-scale facilities is shown. (U.S.)

  16. 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.

  17. Deposition of yttria stabilized zirconia layer for solid oxide fuel cell by chemical vapor infiltration

    International Nuclear Information System (INIS)

    John, John T.; Dubey, Vivekanand; Kain, Vivekanand; Dey, Gautham Kumar; Prakash, Deep

    2011-01-01

    Free energy associated with a chemical reaction can be converted into electricity, if we can split the reaction into an anodic reaction and a cathodic reaction and carry out the reactions in an electrochemical cell using electrodes that will catalyze the reactions. We also have to use a suitable electrolyte, that serves to isolate the chemical species in the two compartments from getting mixed directly but allow an ion produced in one of the reactions to proceed to the other side and complete the reaction. For this reason cracks and porosity are not tolerated in the electrolyte. First generation solid oxide fuel cell (SOFC) uses yttria stabilized zirconia (YSZ) as the electrolyte. In spite of the fact that several solid electrolytes with higher conductivities at lower temperature are being investigated and developed, 8 mol% yttria stabilized zirconia (8YSZ) is considered to be the most favored electrolyte for the SOFC today. The electrolyte should be present as a thin, impervious layer of uniform thickness with good adherence, chemical and mechanical stability, in between the porous cathode and anode. Efforts to produce the 8YSZ coatings on porous lanthanum strontium manganite tubes by electrochemical vapor deposition (ECVD) have met with unexpected difficulties such as impurity pick up and chemical and mechanical instability of the LSM tubes in the ECVD environment. It was also difficult to keep the chemical composition of the YSZ coating at exactly 8 mol% Yttria in zirconia and to control the coating thickness in tight control. These problems were overcome by a two step deposition process where a YSZ layer of required thickness was produced by electrophoretic coating from an acetyl acetone bath at a voltage of 30-300V DC and sintered at 1300 deg C. The resulting porous YSZ layer was made impervious by chemical vapor infiltration (CVI) by the reaction between a mixture of vapors of YCl 3 and ZrCl 4 and steam at 1300 deg C as in the case of ECVD for a short

  18. Optimizing Chemical Reactions with Deep Reinforcement Learning.

    Science.gov (United States)

    Zhou, Zhenpeng; Li, Xiaocheng; Zare, Richard N

    2017-12-27

    Deep reinforcement learning was employed to optimize chemical reactions. Our model iteratively records the results of a chemical reaction and chooses new experimental conditions to improve the reaction outcome. This model outperformed a state-of-the-art blackbox optimization algorithm by using 71% fewer steps on both simulations and real reactions. Furthermore, we introduced an efficient exploration strategy by drawing the reaction conditions from certain probability distributions, which resulted in an improvement on regret from 0.062 to 0.039 compared with a deterministic policy. Combining the efficient exploration policy with accelerated microdroplet reactions, optimal reaction conditions were determined in 30 min for the four reactions considered, and a better understanding of the factors that control microdroplet reactions was reached. Moreover, our model showed a better performance after training on reactions with similar or even dissimilar underlying mechanisms, which demonstrates its learning ability.

  19. 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)

  20. Chemical reaction due to stronger Ramachandran interaction

    Indian Academy of Sciences (India)

    actions between two polarized atoms are responsible for initiating a chemical reaction, either before or after ... Chemical reaction; Ramachandran interaction; anisotropic and asymmetric polarization; ionization ..... man sequence exactly, including the generalized mech- ..... We now move on and rearrange Eq. (8) to arrive at.

  1. 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...

  2. 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......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...... effect of single-layer coatings deposited under different reaction conditions was studied. The coating thickness and the carbon content in the coatings were found to be the critical parameters for the barrier property. The novel barrier coating was applied on different polymeric materials...

  3. Modelling Students' Visualisation of Chemical Reaction

    Science.gov (United States)

    Cheng, Maurice M. W.; Gilbert, John K.

    2017-01-01

    This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…

  4. 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. © 2016 Wiley Periodicals, Inc.

  5. Chemical vapor deposition of refractory metals and ceramics III

    International Nuclear Information System (INIS)

    Gallois, B.M.; Lee, W.Y.; Pickering, M.A.

    1995-01-01

    The papers contained in this volume were originally presented at Symposium K on Chemical Vapor Deposition of Refractory Metals and Ceramics III, held at the Fall Meeting of the Materials Research Society in Boston, Massachusetts, on November 28--30, 1994. This symposium was sponsored by Morton International Inc., Advanced Materials, and by The Department of Energy-Oak Ridge National Laboratory. The purpose of this symposium was to exchange scientific information on the chemical vapor deposition (CVD) of metallic and ceramic materials. CVD technology is receiving much interest in the scientific community, in particular, to synthesize new materials with tailored chemical composition and physical properties that offer multiple functionality. Multiphase or multilayered films, functionally graded materials (FGMs), ''smart'' material structures and nanocomposites are some examples of new classes of materials being produced via CVD. As rapid progress is being made in many interdisciplinary research areas, this symposium is intended to provide a forum for reporting new scientific results and addressing technological issues relevant to CVD materials and processes. Thirty four papers have been processed separately for inclusion on the data base

  6. 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

  7. Advances in modeling of chemical vapor infiltration for tube fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Technology

    1998-04-01

    The forced flow/thermal gradient chemical vapor infiltration process (FCVI) can be used for fabrication of tube-shaped components of ceramic matrix composites. Recent experimental work at Oak Ridge National Laboratory (ORNL) includes process and materials development studies using a small tube reactor. Use of FCVI for this geometry involves significant changes in fixturing as compared to disk-shaped preforms previously fabricated. The authors have used their computer model of the CVI process to simulate tube densification and to identify process modifications that will decrease processing time. This report presents recent model developments and applications.

  8. 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

  9. 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.

  10. Experimental and numerical reaction analysis on sodium-water chemical reaction field

    International Nuclear Information System (INIS)

    Deguchi, Yoshihiro; Takata, Takashi; Yamaguchi, Akira; Kikuchi, Shin; Ohshima, Hiroyuki

    2015-01-01

    In a sodium-cooled fast reactor (SFR), liquid sodium is used as a heat transfer fluid because of its excellent heat transport capability. On the other hand, it has strong chemical reactivity with water vapor. One of the design basis accidents of the SFR is the water leakage into the liquid sodium flow by a breach of heat transfer tubes. This process ends up damages on the heat transport equipment in the SFR. Therefore, the study on sodium-water chemical reactions is of paramount importance for security reasons. This study aims to clarify the sodium-water reaction mechanisms using an elementary reaction analysis. A quasi one-dimensional flame model is applied to a sodium-water counter-flow reaction field. The analysis contains 25 elementary reactions, which consist of 17 H_2-O_2 and 8 Na-H_2O reactions. Temperature and species concentrations in the counter-flow reaction field were measured using laser diagnostics such as LIF and CARS. The main reaction in the experimental conditions is Na+H_2O → NaOH+H and OH is produced by H_2O+H → H_2+OH. It is demonstrated that the reaction model in this study well explains the structure of the sodium-water counter-flow diffusion flame. (author)

  11. 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

  12. Microfabricated sleeve devices for chemical reactions

    Science.gov (United States)

    Northrup, M. Allen

    2003-01-01

    A silicon-based sleeve type chemical reaction chamber that combines heaters, such as doped polysilicon for heating, and bulk silicon for convection cooling. The reaction chamber combines a critical ratio of silicon and non-silicon based materials to provide the thermal properties desired. For example, the chamber may combine a critical ratio of silicon and silicon nitride to the volume of material to be heated (e.g., a liquid) in order to provide uniform heating, yet low power requirements. The reaction chamber will also allow the introduction of a secondary tube (e.g., plastic) into the reaction sleeve that contains the reaction mixture thereby alleviating any potential materials incompatibility issues. The reaction chamber may be utilized in any chemical reaction system for synthesis or processing of organic, inorganic, or biochemical reactions, such as the polymerase chain reaction (PCR) and/or other DNA reactions, such as the ligase chain reaction, which are examples of a synthetic, thermal-cycling-based reaction. The reaction chamber may also be used in synthesis instruments, particularly those for DNA amplification and synthesis.

  13. 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

  14. 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.

  15. 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.

  16. Nitrogen-doped graphene by microwave plasma chemical vapor deposition

    International Nuclear Information System (INIS)

    Kumar, A.; Voevodin, A.A.; Paul, R.; Altfeder, I.; Zemlyanov, D.; Zakharov, D.N.; Fisher, T.S.

    2013-01-01

    Rapid synthesis of nitrogen-doped, few-layer graphene films on Cu foil is achieved by microwave plasma chemical vapor deposition. The films are doped during synthesis by introduction of nitrogen gas in the reactor. Raman spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy and scanning tunneling microscopy reveal crystal structure and chemical characteristics. Nitrogen concentrations up to 2 at.% are observed, and the limit is linked to the rigidity of graphene films on copper surfaces that impedes further nitrogen substitutions of carbon atoms. The entire growth process requires only a few minutes without supplemental substrate heating and offers a promising path toward large-scale synthesis of nitrogen-doped graphene films. - Highlights: ► Rapid synthesis of nitrogen doped few layer graphene on Cu foil. ► Defect density increment on 2% nitrogen doping. ► Nitrogen doped graphene is a good protection to the copper metallic surface

  17. Nitrogen-doped graphene by microwave plasma chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, A., E-mail: kumar50@purdue.edu [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Voevodin, A.A. [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Materials and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, OH 45433 (United States); Paul, R. [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Altfeder, I. [Materials and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, OH 45433 (United States); Zemlyanov, D.; Zakharov, D.N. [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Fisher, T.S., E-mail: tsfisher@purdue.edu [Birck Nanotechnolgy Center, Purdue University, West Lafayette, IN 47907 (United States); Materials and Manufacturing Directorate, Air Force Research Laboratory, WPAFB, OH 45433 (United States)

    2013-01-01

    Rapid synthesis of nitrogen-doped, few-layer graphene films on Cu foil is achieved by microwave plasma chemical vapor deposition. The films are doped during synthesis by introduction of nitrogen gas in the reactor. Raman spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy and scanning tunneling microscopy reveal crystal structure and chemical characteristics. Nitrogen concentrations up to 2 at.% are observed, and the limit is linked to the rigidity of graphene films on copper surfaces that impedes further nitrogen substitutions of carbon atoms. The entire growth process requires only a few minutes without supplemental substrate heating and offers a promising path toward large-scale synthesis of nitrogen-doped graphene films. - Highlights: ► Rapid synthesis of nitrogen doped few layer graphene on Cu foil. ► Defect density increment on 2% nitrogen doping. ► Nitrogen doped graphene is a good protection to the copper metallic surface.

  18. Chemical Reactions at Surfaces. Final Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Freud, Hans-Joachim [Max-Planck-Gesellschaft, Berlin (Germany). Fritz-Haber-Inst.

    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.

  19. 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. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. 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.

  1. Modeling chemical reactions for drug design.

    Science.gov (United States)

    Gasteiger, Johann

    2007-01-01

    Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.

  2. 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…

  3. Reactive Chemical Vapor Deposition Method as New Approach for Obtaining Electroluminescent Thin Film Materials

    Directory of Open Access Journals (Sweden)

    Valentina V. Utochnikova

    2012-01-01

    Full Text Available The new reactive chemical vapor deposition (RCVD method has been proposed for thin film deposition of luminescent nonvolatile lanthanide aromatic carboxylates. This method is based on metathesis reaction between the vapors of volatile lanthanide dipivaloylmethanate (Ln(dpm3 and carboxylic acid (HCarb orH2Carb′ and was successfully used in case of HCarb. Advantages of the method were demonstrated on example of terbium benzoate (Tb(bz3 and o-phenoxybenzoate thin films, and Tb(bz3 thin films were successfully examined in the OLED with the following structure glass/ITO/PEDOT:PSS/TPD/Tb(bz3/Ca/Al. Electroluminescence spectra of Tb(bz3 showed only typical luminescent bands, originated from transitions of the terbium ion. Method peculiarities for deposition of compounds of dibasic acids H2Carb′ are established on example of terbium and europium terephtalates and europium 2,6-naphtalenedicarboxylate.

  4. Controllable growth of nanostructured carbon from coal tar pitch by chemical vapor deposition

    International Nuclear Information System (INIS)

    Liu Xuguang; Yang Yongzhen; Ji Weiyun; Liu Hongyan; Zhang Chunyi; Xu Bingshe

    2007-01-01

    The direct synthesis of vapor grown carbon fibers with different diameters was achieved by the pyrolysis of coal tar pitch by chemical vapor deposition. The products were characterized by field-emission scanning electron microscopy, high resolution transmission electron microscopy, X-ray diffraction and Raman spectroscopy. The experimental results demonstrated that ferrocene content, reaction temperature and Ar flow rate strongly influenced the yield and nature of nanostructured carbon materials, pure carbon microbeads, with diameter distribution ranging from 450 to 650 nm, were also obtained in the absence of catalyst, uniform and straight carbon nanofibers with the outer diameter of about 115 nm were obtained and curl and thick carbon fibers with narrow diameter distribution of 300-350 nm were produced

  5. Molecular dynamics simulation of a chemical reaction

    International Nuclear Information System (INIS)

    Gorecki, J.; Gryko, J.

    1988-06-01

    Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

  6. Temperature dependence on sodium-water chemical reaction

    International Nuclear Information System (INIS)

    Tamura, Kenta; Deguchi, Yoshihiro; Suzuki, Koichi; Takata, Takashi; Yamaguchi, Akira; Kikuchi, Shin; Ohshima, Hiroyuki

    2012-01-01

    In a sodium-cooled fast reactor (SFR), liquid sodium is used as a heat transfer fluid because of its excellent heat transport capability. On the other hand, it has strong chemical reactivity with water vapor. One of the design basis accidents of the SFR is the water leakage into the liquid sodium flow by a breach of heat transfer tubes. This process ends up damages on the heat transport equipment in the SFR. Therefore, the study on sodium-water chemical reactions is of paramount importance for security reasons. This study aims to clarify the sodium-water reaction mechanisms using laser diagnostics. A quasi one-dimensional flame model is also applied to a sodium-water counter-flow reaction field. Temperature, H 2 , H 2 O, OH, Na and Particulate matter were measured using laser induced fluorescence and CARS in the counter-flow reaction field. The temperature of the reaction field was also modified to reduce the condensation of Na in the reaction zone. (author)

  7. Decomposition theory of chemical reactions

    International Nuclear Information System (INIS)

    Rabitz, S.; Rabitz, H.

    1977-01-01

    The coupled channel formulation is utilized to variationally derive approximate closed-form expressions for reactive transition matrices. In conjunction with this effort it is shown that the effect of differing choices of possible channel coupling arrays becomes important when incomplete channel basis sets are used. Generalized techniques are employed to derive the necessary variational principles. The inherent coupling of the Green's functions in the resulting expression for the transition matrix makes inclusion of continuum states in the basis sets less crucial. The practical viability of this formulation as a computational scheme for chemical systems is discussed

  8. Chemical Vapor Deposition of Photocatalyst Nanoparticles on PVDF Membranes for Advanced Oxidation Processes

    Directory of Open Access Journals (Sweden)

    Giovanni De Filpo

    2018-06-01

    Full Text Available The chemical binding of photocatalytic materials, such as TiO2 and ZnO nanoparticles, onto porous polymer membranes requires a series of chemical reactions and long purification processes, which often result in small amounts of trapped nanoparticles with reduced photocatalytic activity. In this work, a chemical vapor deposition technique was investigated in order to allow the nucleation and growth of ZnO and TiO2 nanoparticles onto polyvinylidene difluoride (PVDF porous membranes for application in advanced oxidation processes. The thickness of obtained surface coatings by sputtered nanoparticles was found to depend on process conditions. The photocatalytic efficiency of sputtered membranes was tested against both a model drug and a model organic pollutant in a small continuous flow reactor.

  9. SiO2 coating of silver nanoparticles by photoinduced chemical vapor deposition

    International Nuclear Information System (INIS)

    Boies, Adam M; Girshick, Steven L; Roberts, Jeffrey T; Zhang Bin; Nakamura, Toshitaka; Mochizuki, Amane

    2009-01-01

    Gas-phase silver nanoparticles were coated with silicon dioxide (SiO 2 ) by photoinduced chemical vapor deposition (photo-CVD). Silver nanoparticles, produced by inert gas condensation, and a SiO 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 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 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 7 particles cm -3 .

  10. Stress evaluation of chemical vapor deposited silicon dioxide films

    International Nuclear Information System (INIS)

    Maeda, Masahiko; Itsumi, Manabu

    2002-01-01

    Film stress of chemical vapor deposited silicon dioxide films was evaluated. All of the deposited films show tensile intrinsic stresses. Oxygen partial pressure dependence of the intrinsic stress is very close to that of deposition rate. The intrinsic stress increases with increasing the deposition rate under the same deposition temperature, and decreases with increasing substrate temperature. Electron spin resonance (ESR) active defects in the films were observed when the films were deposited at 380 deg. C and 450 deg. C. The ESR signal intensity decreases drastically with increasing deposition temperature. The intrinsic stress correlates very closely to the intensity of the ESR-active defects, that is, the films with larger intrinsic stress have larger ESR-active defects. It is considered that the intrinsic stress was generated because the voids caused by local bond disorder were formed during random network formation among the SiO 4 tetrahedra. This local bond disorder also causes the ESR-active defects

  11. Measurement of gas transport properties for chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

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

    1996-12-01

    In the chemical vapor infiltration (CVI) process for fabricating ceramic matrix composites (CMCs), transport of gas phase reactant into the fiber preform is a critical step. The transport can be driven by pressure or by concentration. This report describes methods for measuring this for CVI preforms and partially infiltrated composites. Results are presented for Nicalon fiber cloth layup preforms and composites, Nextel fiber braid preforms and composites, and a Nicalon fiber 3-D weave composite. The results are consistent with a percolating network model for gas transport in CVI preforms and composites. This model predicts inherent variability in local pore characteristics and transport properties, and therefore, in local densification during processing; this may lead to production of gastight composites.

  12. 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.

  13. Characterization of tin dioxide film for chemical vapors sensor

    International Nuclear Information System (INIS)

    Hafaiedh, I.; Helali, S.; Cherif, K.; Abdelghani, A.; Tournier, G.

    2008-01-01

    Recently, oxide semiconductor material used as transducer has been the central topic of many studies for gas sensor. In this paper we investigated the characteristic of a thick film of tin dioxide (SnO 2 ) film for chemical vapor sensor. It has been prepared by screen-printing technology and deposited on alumina substrate provided with two gold electrodes. The morphology, the molecular composition and the electrical properties of this material have been characterized respectively by Atomic Force Spectroscopy (AFM), Fourier Transformed Infrared Spectroscopy (FTIR) and Impedance Spectroscopy (IS). The electrical properties showed a resistive behaviour of this material less than 300 deg. C which is the operating temperature of the sensor. The developed sensor can identify the nature of the detected gas, oxidizing or reducing

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

    International Nuclear Information System (INIS)

    Shin Jinhong; Waheed, Abdul; Winkenwerder, Wyatt A.; Kim, Hyun-Woo; Agapiou, Kyriacos; Jones, Richard A.; Hwang, Gyeong S.; Ekerdt, John G.

    2007-01-01

    Chemical vapor deposition growth of amorphous ruthenium-phosphorus films on SiO 2 containing ∼ 15% phosphorus is reported. cis-Ruthenium(II)dihydridotetrakis-(trimethylphosphine), cis-RuH 2 (PMe 3 ) 4 (Me = CH 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

  15. Chemical vapor deposition of TiB2 on graphite

    International Nuclear Information System (INIS)

    Pierson, H.O.; Randich, E.; Mattox, D.M.

    1978-01-01

    This study is an experimental investigation of the coating of graphite with TiB 2 by chemical vapor deposition (CVD) using the hydrogen reduction of BCl 3 and TiCl 4 at 925 0 C and 1 atm. Reasonable matching of the thermal expansion of TiB 2 and graphite was necessary to eliminate cracking. A suitable graphite was POCO DFP-1. Adhesion was improved by having a slightly rough graphite surface. Heat treatment at 2000 0 C and above resulted in a certain degree of diffusion. No melting or solid phases other than TiB 2 and graphite were detected up to 2400 0 C. The coatings showed no failure when repeatedly submitted to an electron beam pulse of 2 KW/cm 2 for 0.8 sec

  16. Anisotropic Friction of Wrinkled Graphene Grown by Chemical Vapor Deposition.

    Science.gov (United States)

    Long, Fei; Yasaei, Poya; Yao, Wentao; Salehi-Khojin, Amin; Shahbazian-Yassar, Reza

    2017-06-21

    Wrinkle structures are commonly seen on graphene grown by the chemical vapor deposition (CVD) method due to the different thermal expansion coefficient between graphene and its substrate. Despite the intensive investigations focusing on the electrical properties, the nanotribological properties of wrinkles and the influence of wrinkle structures on the wrinkle-free graphene remain less understood. Here, we report the observation of anisotropic nanoscale frictional characteristics depending on the orientation of wrinkles in CVD-grown graphene. Using friction force microscopy, we found that the coefficient of friction perpendicular to the wrinkle direction was ∼194% compare to that of the parallel direction. Our systematic investigation shows that the ripples and "puckering" mechanism, which dominates the friction of exfoliated graphene, plays even a more significant role in the friction of wrinkled graphene grown by CVD. The anisotropic friction of wrinkled graphene suggests a new way to tune the graphene friction property by nano/microstructure engineering such as introducing wrinkles.

  17. 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.

  18. 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.

  19. New luminescence lines in nanodiamonds obtained by chemical vapor deposition

    Science.gov (United States)

    Golubev, V. G.; Grudinkin, S. A.; Davydov, V. Yu.; Smirnov, A. N.; Feoktistov, N. A.

    2017-12-01

    The spectral characteristics of the photoluminescence lines detected for nanodiamonds obtained by the reactive ion etching of diamond particles in oxygen plasma, deposited by chemical vapor deposition on a silicon substrate, are studied. At room temperature, narrow lines are observed in the visible and infrared spectral regions, with a full width at half-maximum in the range of 1-2 nm at an almost complete absence of a broadband photoluminescence background signal. At decreasing temperature, the lines narrowed to 0.2-0.6 nm at T = 79 K, and the minimum line width was 0.055 nm at T = 10 K. With increasing temperature, the narrow lines shifted to the long-wavelength region of the spectrum, and their intensity decreased.

  20. Capillary-discharge-based portable detector for chemical vapor monitoring

    International Nuclear Information System (INIS)

    Duan Yixiang; Su Yongxuan; Jin Zhe

    2003-01-01

    Conventional portable instruments for sensing chemical vapors have certain limitations for on-site use. In this article, we develop a genuinely portable detector that is sensitive, powerful, rugged, of simple design, and with very low power needs. Such a detector is based on a dry-cell battery-powered, capillary-discharge-based, microplasma source with optical emission detection. The microscale plasma source has very special features such as low thermal temperature and very low power needs. These features make it possible for the plasma source to be powered with a small dry-cell battery. A specially designed discharge chamber with minielectrodes can be configured to enhance the plasma stability and the system performance. A very small amount of inert gas can be used as sample carrier and plasma supporting gas. Inert gases possess high excitation potentials and produce high-energy metastable particles in the plasma. These particles provide sufficient energy to excite chemical species through Penning ionization and/or energy transfer from metastable species. A molecular emission spectrum can be collected with a palm-sized spectrometer through a collimated optical fiber. The spectrum can be displayed on a notebook computer. With this design and arrangement, the new detector provides high sensitivity for organic chemical species. The advantages and features of the newly developed detector include high sensitivity, simple structure, low cost, universal response, very low power consumption, compact volume with field portable capability, and ease of operation

  1. 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.

  2. Aerosol simulation including chemical and nuclear reactions

    International Nuclear Information System (INIS)

    Marwil, E.S.; Lemmon, E.C.

    1985-01-01

    The numerical simulation of aerosol transport, including the effects of chemical and nuclear reactions presents a challenging dynamic accounting problem. Particles of different sizes agglomerate and settle out due to various mechanisms, such as diffusion, diffusiophoresis, thermophoresis, gravitational settling, turbulent acceleration, and centrifugal acceleration. Particles also change size, due to the condensation and evaporation of materials on the particle. Heterogeneous chemical reactions occur at the interface between a particle and the suspending medium, or a surface and the gas in the aerosol. Homogeneous chemical reactions occur within the aersol suspending medium, within a particle, and on a surface. These reactions may include a phase change. Nuclear reactions occur in all locations. These spontaneous transmutations from one element form to another occur at greatly varying rates and may result in phase or chemical changes which complicate the accounting process. This paper presents an approach for inclusion of these effects on the transport of aerosols. The accounting system is very complex and results in a large set of stiff ordinary differential equations (ODEs). The techniques for numerical solution of these ODEs require special attention to achieve their solution in an efficient and affordable manner. 4 refs

  3. 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.

  4. 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.

  5. Correlation of chemical evaporation rate with vapor pressure.

    Science.gov (United States)

    Mackay, Donald; van Wesenbeeck, Ian

    2014-09-02

    A new one-parameter correlation is developed for the evaporation rate (ER) of chemicals as a function of molar mass (M) and vapor pressure (P) that is simpler than existing correlations. It applies only to liquid surfaces that are unaffected by the underlying solid substrate as occurs in the standard ASTM evaporation rate test and to quiescent liquid pools. The relationship has a sounder theoretical basis than previous correlations because ER is correctly correlated with PM rather than P alone. The inclusion of M increases the slope of previous log ER versus log P regressions to a value close to 1.0 and yields a simpler one-parameter correlation, namely, ER (μg m(-1) h(-1)) = 1464P (Pa) × M (g mol(-1)). Applications are discussed for the screening level assessment and ranking of chemicals for evaporation rate, such as pesticides, fumigants, and hydrocarbon carrier fluids used in pesticide formulations, liquid consumer products used indoors, and accidental spills of liquids. The mechanistic significance of the single parameter as a mass-transfer coefficient or velocity is discussed.

  6. 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

  7. Fabrication of thin-wall, freestanding inertial confinement fusion targets by chemical vapor deposition

    International Nuclear Information System (INIS)

    Carroll, D.W.; McCreary, W.J.

    1982-01-01

    To meet the requirements for plasma physics experiments in the inertial confinement fusion (ICF) program, chemical vapor deposition (CVD) in fluid beds was used to fabricate freestanding tungsten spheres and cylinders with wall thicknesses less than 5.0 μm. Molybdenum and molybdenum alloy (TZM) mandrels of the desired geometry were suspended in a carrier bed of dense microspheres contained in an induction-heated fluid-bed reactor. The mandrels were free to float randomly through the bed, and using the reaction WF 6 +3H 2 →/sub /KW +6HF, very fine-grained tungsten was deposited onto the surface at a rate and in a grain size determined by temperature, gas flow rate, system pressure, and duration of the reaction. After coating, a portion of each mandrel was exposed by hole drilling or grinding. The mandrel was then removed by acid leaching, leaving a freestanding tungsten shape. Experimental procedures, mandrel preparation, and results obtained are discussed

  8. Chemical Demonstrations with Consumer Chemicals: The Black and White Reaction

    Science.gov (United States)

    Wright, Stephen W.

    2002-01-01

    A color-change reaction is described in which two colorless solutions are combined to afford a black mixture. Two more colorless solutions are combined to afford a white mixture. The black and white mixtures are then combined to afford a clear, colorless solution. The reaction uses chemicals that are readily available on the retail market: vitamin C, tincture of iodine, vinegar, ammonia, bleach, Epsom salt, and laundry starch.

  9. Graphene by one-step chemical vapor deposition from ferrocene vapors: Properties and electrochemical evaluation

    Science.gov (United States)

    Pilatos, George; Perdikaki, Anna V.; Sapalidis, Andreas; Pappas, George S.; Giannakopoulou, Tatiana; Tsoutsou, Dimitra; Xenogiannopoulou, Evangelia; Boukos, Nikos; Dimoulas, Athanasios; Trapalis, Christos; Kanellopoulos, Nick K.; Karanikolos, Georgios N.

    2016-02-01

    Growth of few-layer graphene using ferrocene as precursor by chemical vapor deposition is reported. The growth did not involve any additional carbon or catalyst source or external hydrocarbon gases. Parametric investigation was performed using different conditions, namely, varying growth temperature from 600 to1000 °C, and growth duration from 5 min to 3 h, as well as using fast quenching or gradual cooling after the thermal treatment, in order to examine the effect on the quality of the produced graphene. The growth took place on silicon wafers and resulted, under optimal conditions, in formation of graphene with 2-3 layers and high graphitic quality, as evidenced by Raman spectroscopy, with characteristic full width at half maximum of the 2D band of 49.46 cm-1, and I2D/IG and ID/IG intensity ratios of 1.15 and 0.26, respectively. Atomic force microscopy and X-ray photoelectron spectroscopy were employed to further evaluate graphene characteristics and enlighten growth mechanism. Electrochemical evaluation of the developed material was performed using cyclic voltammetry, electrochemical impedance spectroscopy, and galvanostatic charge-discharge measurements.

  10. Chemical reaction due to stronger Ramachandran interaction

    Indian Academy of Sciences (India)

    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 ...

  11. 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.

  12. Lagrangian descriptors of driven chemical reaction manifolds.

    Science.gov (United States)

    Craven, Galen T; Junginger, Andrej; Hernandez, Rigoberto

    2017-08-01

    The persistence of a transition state structure in systems driven by time-dependent environments allows the application of modern reaction rate theories to solution-phase and nonequilibrium chemical reactions. However, identifying this structure is problematic in driven systems and has been limited by theories built on series expansion about a saddle point. Recently, it has been shown that to obtain formally exact rates for reactions in thermal environments, a transition state trajectory must be constructed. Here, using optimized Lagrangian descriptors [G. T. Craven and R. Hernandez, Phys. Rev. Lett. 115, 148301 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.148301], we obtain this so-called distinguished trajectory and the associated moving reaction manifolds on model energy surfaces subject to various driving and dissipative conditions. In particular, we demonstrate that this is exact for harmonic barriers in one dimension and this verification gives impetus to the application of Lagrangian descriptor-based methods in diverse classes of chemical reactions. The development of these objects is paramount in the theory of reaction dynamics as the transition state structure and its underlying network of manifolds directly dictate reactivity and selectivity.

  13. Development of Green and Sustainable Chemical Reactions

    DEFF Research Database (Denmark)

    Taarning, Esben

    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...... as well as the possibility for establishing a renewable chemical industry is discussed. The development of a procedure for using unsaturated aldehydes as olefin synthons in the Diels- Alder reaction is described in chapter three. This procedure affords good yields of the desired Diels- Alder adducts...... 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...

  14. Chemical vapor deposition growth of two-dimensional heterojunctions

    Science.gov (United States)

    Cui, Yu; Li, Bo; Li, JingBo; Wei, ZhongMing

    2018-01-01

    The properties of two-dimensional (2D) layered materials with atom-smooth surface and special interlayer van der Waals coupling are different from those of traditional materials. Due to the absence of dangling bonds from the clean surface of 2D layered materials, the lattice mismatch influences slightly on the growth of 2D heterojunctions, thus providing a flexible design strategy. 2D heterojunctions have attracted extensive attention because of their excellent performance in optoelectronics, spintronics, and valleytronics. The transfer method was utilized for the fabrication of 2D heterojunctions during the early stage of fundamental research on these materials. This method, however, has limited practical applications. Therefore, chemical vapor deposition (CVD) method was recently developed and applied for the preparation of 2D heterojunctions. The CVD method is a naturally down-top growth strategy that yields 2D heterojunctions with sharp interfaces. Moreover, this method effectively reduces the introduction of contaminants to the fabricated heterojunctions. Nevertheless, the CVD-growth method is sensitive to variations in growth conditions. In this review article, we attempt to provide a comprehensive overview of the influence of growth conditions on the fabrication of 2D heterojunctions through the direct CVD method. We believe that elucidating the effects of growth conditions on the CVD method is necessary to help control and improve the efficiency of the large-scale fabrication of 2D heterojunctions for future applications in integrated circuits.

  15. 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.

  16. Growth of graphene underlayers by chemical vapor deposition

    International Nuclear Information System (INIS)

    Fabiane, Mopeli; Khamlich, Saleh; Bello, Abdulhakeem; Dangbegnon, Julien; Momodu, Damilola; Manyala, Ncholu; Charlie Johnson, A. T.

    2013-01-01

    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

  17. Intelligent process control of fiber chemical vapor deposition

    Science.gov (United States)

    Jones, John Gregory

    Chemical Vapor Deposition (CVD) is a widely used process for the application of thin films. In this case, CVD is being used to apply a thin film interface coating to single crystal monofilament sapphire (Alsb2Osb3) fibers for use in Ceramic Matrix Composites (CMC's). The hot-wall reactor operates at near atmospheric pressure which is maintained using a venturi pump system. Inert gas seals obviate the need for a sealed system. A liquid precursor delivery system has been implemented to provide precise stoichiometry control. Neural networks have been implemented to create real-time process description models trained using data generated based on a Navier-Stokes finite difference model of the process. Automation of the process to include full computer control and data logging capability is also presented. In situ sensors including a quadrupole mass spectrometer, thermocouples, laser scanner, and Raman spectrometer have been implemented to determine the gas phase reactants and coating quality. A fuzzy logic controller has been developed to regulate either the gas phase or the in situ temperature of the reactor using oxygen flow rate as an actuator. Scanning electron microscope (SEM) images of various samples are shown. A hierarchical control structure upon which the control structure is based is also presented.

  18. Fabrication and growth mechanism of carbon nanospheres by chemical vapor deposition

    International Nuclear Information System (INIS)

    Tian, F.; He, C.N.

    2010-01-01

    The synthesis of carbon nanospheres (CNSs) by chemical vapor deposition (CVD) of methane on catalyst of Ni-Al composite powders was reported. The influence factors on the growth morphology of CNSs, such as reaction temperature, reaction time and different carrier gases concerning hydrogen, nitrogen as well as no carrier gas were investigated using transmission electron microscope. The results showed that the reaction temperature had great effect on the structure of CNSs, higher temperature led to high-crystallized CNSs with high purity. The reaction time brought no significant influence to the structure of CNSs, but the average diameter of the CNSs was obviously increased with prolonging the reaction time. Relatively pure CNSs could be obtained with hydrogen as the carrier gas but with poor product rate compared with the CNSs with no carrier gas. Proper amount of CNSs with pure characteristic could be obtained with nitrogen as the carrier gas. Finally, a growth mechanism of dissolution-precipitation-diffusion is proposed for elucidating the growth process of general CNSs.

  19. 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.

  20. Neutral theory of chemical reaction networks

    International Nuclear Information System (INIS)

    Lee, Sang Hoon; Holme, Petter; Minnhagen, Petter; Bernhardsson, Sebastian; Kim, Beom Jun

    2012-01-01

    To what extent do the characteristic features of a chemical reaction network reflect its purpose and function? In general, one argues that correlations between specific features and specific functions are key to understanding a complex structure. However, specific features may sometimes be neutral and uncorrelated with any system-specific purpose, function or causal chain. Such neutral features are caused by chance and randomness. Here we compare two classes of chemical networks: one that has been subjected to biological evolution (the chemical reaction network of metabolism in living cells) and one that has not (the atmospheric planetary chemical reaction networks). Their degree distributions are shown to share the very same neutral system-independent features. The shape of the broad distributions is to a large extent controlled by a single parameter, the network size. From this perspective, there is little difference between atmospheric and metabolic networks; they are just different sizes of the same random assembling network. In other words, the shape of the degree distribution is a neutral characteristic feature and has no functional or evolutionary implications in itself; it is not a matter of life and death. (paper)

  1. 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.

  2. 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.

  3. MRI of chemical reactions and processes.

    Science.gov (United States)

    Britton, Melanie M

    2017-08-01

    As magnetic resonance imaging (MRI) can spatially resolve a wealth of molecular information available from nuclear magnetic resonance (NMR), it is able to non-invasively visualise the composition, properties and reactions of a broad range of spatially-heterogeneous molecular systems. Hence, MRI is increasingly finding applications in the study of chemical reactions and processes in a diverse range of environments and technologies. This article will explain the basic principles of MRI and how it can be used to visualise chemical composition and molecular properties, providing an overview of the variety of information available. Examples are drawn from the disciplines of chemistry, chemical engineering, environmental science, physics, electrochemistry and materials science. The review introduces a range of techniques used to produce image contrast, along with the chemical and molecular insight accessible through them. Methods for mapping the distribution of chemical species, using chemical shift imaging or spatially-resolved spectroscopy, are reviewed, as well as methods for visualising physical state, temperature, current density, flow velocities and molecular diffusion. Strategies for imaging materials with low signal intensity, such as those containing gases or low sensitivity nuclei, using compressed sensing, para-hydrogen or polarisation transfer, are discussed. Systems are presented which encapsulate the diversity of chemical and physical parameters observable by MRI, including one- and two-phase flow in porous media, chemical pattern formation, phase transformations and hydrodynamic (fingering) instabilities. Lastly, the emerging area of electrochemical MRI is discussed, with studies presented on the visualisation of electrochemical deposition and dissolution processes during corrosion and the operation of batteries, supercapacitors and fuel cells. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

  4. 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

  5. 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.

  6. Uranium reactions with water vapor. Final progress report

    International Nuclear Information System (INIS)

    Condon, J.B.; Cristy, S.S.; Kirkpatrick, J.R.

    1983-01-01

    The reaction kinetics and ion microprobe mass analyzer (IMMA) depth-profile data for water-oxygen-uranium reaction is explained in terms of the perfusive-precipitation model. This model is reviewed extensively enough to deal with this interacting, 3-element reaction system. The model, based on simultaneous diffusion and product precipitation, can be applied to several systems in a parameterless fashion. It is applied to the uranium-water reaction in the absence and presence of the oxygen inhibitor. The results of the calculations of the model are compared to the experimental rates and the IMMA depth profiles obtained when 18 O-labeled water is used. The predictions are excellent for the pressure dependence of the rates, the activation energies for both the oxygen-poisoned and oxygen-free reactions, the absolute rates for the oxygen-poisoned case, and the IMMA depth profiles. The prediction of the absolute rate for the oxygen-free case is only within a factor of five due to the approximations made for the thermodynamics of the product layer that fixes the oxygen activity. Comparison of the model to experimental data for other metal-oxidation systems such as iron, silicon, copper, zirconium with oxygen, and thorium with water, is also presented to lend credibility to the modeling technique

  7. 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.

  8. Recovery of rare earths from used polishes by chemical vapor transport process

    International Nuclear Information System (INIS)

    Ozaki, T.; Machida, K.; Adachi, G.

    1998-01-01

    Full text: Rare earth oxide polishes are widely used in the glass industry because of its mechanical and chemical polishing action. The Japanese glass industry use 2000 tons per year of the polishes, and a large portion of them are thrown away after their polishing lifetime. A dry recovery processes for rare earths from the used polishes have been investigated by using a chemical vapor transport method via the formation of vapor complexes RAl n Cl 3+3n (R = rare earths). A flow type reactor with various temperature gradients was employed for the process. The used polishes were mixed with active carbon, and chlorinated with N 2 + Cl 2 mixture at 1273 K. Aluminium oxide were also chlorinated at lower temperature and the resulting AlCl 3 were introduced to the reactor. The rare earth chlorides and AlCl 3 were converted to the vapor complexes. These were driven along the temperature gradient, decomposed according to the reverse reaction, and regenerated RCl 3 . About 90 % of the used polish were chlorinated after 2 hours. Rare earth chlorides, AlCl 3 , and FeCl 3 were fully transported after 82 hours. The rare earth chlorides were mainly condensed over the temperature range 1263-903 K. On the other hand, AlCl 3 and FeCl 3 were deposited at the temperature range below 413 K. CaCl 2 and SrCl 2 were hardly transported and remained in the residue. When the temperature gradient with the smaller slope was used, mutual separation efficiencies among the rare earths was improved. The highest CeCl 3 purity of 80% was obtained in the process

  9. Kinetics of heterogeneous chemical reactions: a theoretical model for the accumulation of pesticides in soil.

    Science.gov (United States)

    Lin, S H; Sahai, R; Eyring, H

    1971-04-01

    A theoretical model for the accumulation of pesticides in soil has been proposed and discussed from the viewpoint of heterogeneous reaction kinetics with a basic aim to understand the complex nature of soil processes relating to the environmental pollution. In the bulk of soil, the pesticide disappears by diffusion and a chemical reaction; the rate processes considered on the surface of soil are diffusion, chemical reaction, vaporization, and regular pesticide application. The differential equations involved have been solved analytically by the Laplace-transform method.

  10. Proton conduction based on intracrystalline chemical reaction

    International Nuclear Information System (INIS)

    Schuck, G.; Lechner, R.E.; Langer, K.

    2002-01-01

    Proton conductivity in M 3 H(SeO 4 ) 2 crystals (M=K, Rb, Cs) is shown to be due to a dynamic disorder in the form of an intracrystalline chemical equilibrium reaction: alternation between the association of the monomers [HSeO 4 ] 1- and [SeO 4 ] 2- resulting in the dimer [H(SeO 4 ) 2 ] 3- (H-bond formation) and the dissociation of the latter into the two monomers (H-bond breaking). By a combination of quasielastic neutron scattering and FTIR spectroscopy, reaction rates were obtained, as well as rates of proton exchange between selenate ions, leading to diffusion. The results demonstrate that this reaction plays a central role in the mechanism of proton transport in these solid-state protonic conductors. (orig.)

  11. Chemical Vapor-Deposited (CVD) Diamond Films for Electronic Applications

    Science.gov (United States)

    1995-01-01

    Diamond films have a variety of useful applications as electron emitters in devices such as magnetrons, electron multipliers, displays, and sensors. Secondary electron emission is the effect in which electrons are emitted from the near surface of a material because of energetic incident electrons. The total secondary yield coefficient, which is the ratio of the number of secondary electrons to the number of incident electrons, generally ranges from 2 to 4 for most materials used in such applications. It was discovered recently at the NASA Lewis Research Center that chemical vapor-deposited (CVD) diamond films have very high secondary electron yields, particularly when they are coated with thin layers of CsI. For CsI-coated diamond films, the total secondary yield coefficient can exceed 60. In addition, diamond films exhibit field emission at fields orders of magnitude lower than for existing state-of-the-art emitters. Present state-of-the-art microfabricated field emitters generally require applied fields above 5x10^7 V/cm. Research on field emission from CVD diamond and high-pressure, high-temperature diamond has shown that field emission can be obtained at fields as low as 2x10^4 V/cm. It has also been shown that thin layers of metals, such as gold, and of alkali halides, such as CsI, can significantly increase field emission and stability. Emitters with nanometer-scale lithography will be able to obtain high-current densities with voltages on the order of only 10 to 15 V.

  12. The versatility of hot-filament activated chemical vapor deposition

    International Nuclear Information System (INIS)

    Schaefer, Lothar; Hoefer, Markus; Kroeger, Roland

    2006-01-01

    In the field of activated chemical vapor deposition (CVD) of polycrystalline diamond films, hot-filament activation (HF-CVD) is widely used for applications where large deposition areas are needed or three-dimensional substrates have to be coated. We have developed processes for the deposition of conductive, boron-doped diamond films as well as for tribological crystalline diamond coatings on deposition areas up to 50 cm x 100 cm. Such multi-filament processes are used to produce diamond electrodes for advanced electrochemical processes or large batches of diamond-coated tools and parts, respectively. These processes demonstrate the high degree of uniformity and reproducibility of hot-filament CVD. The usability of hot-filament CVD for diamond deposition on three-dimensional substrates is well known for CVD diamond shaft tools. We also develop interior diamond coatings for drawing dies, nozzles, and thread guides. Hot-filament CVD also enables the deposition of diamond film modifications with tailored properties. In order to adjust the surface topography to specific applications, we apply processes for smooth, fine-grained or textured diamond films for cutting tools and tribological applications. Rough diamond is employed for grinding applications. Multilayers of fine-grained and coarse-grained diamond have been developed, showing increased shock resistance due to reduced crack propagation. Hot-filament CVD is also used for in situ deposition of carbide coatings and diamond-carbide composites, and the deposition of non-diamond, silicon-based films. These coatings are suitable as diffusion barriers and are also applied for adhesion and stress engineering and for semiconductor applications, respectively

  13. 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.

  14. Chemical modifications and reactions in DNA nanostructures

    DEFF Research Database (Denmark)

    Gothelf, Kurt Vesterager

    2017-01-01

    such as hydrocarbons or steroids have been introduced to change the surface properties of DNA origami structures, either to protect the DNA nanostructure or to dock it into membranes and other hydrophobic surfaces. DNA nanostructures have also been used to control covalent chemical reactions. This article provides......DNA nanotechnology has the power to form self-assembled and well-defined nanostructures, such as DNA origami, where the relative positions of each atom are known with subnanometer precision. Our ability to synthesize oligonucleotides with chemical modifications in almost any desired position...... provides rich opportunity to incorporate molecules, biomolecules, and a variety of nanomaterials in specific positions on DNA nanostructures. Several standard modifications for oligonucleotides are available commercially, such as dyes, biotin, and chemical handles, and such modified oligonucleotides can...

  15. 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 The authors report on the synthesis of tin oxide (SnO(sub2)) 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...

  16. Conformal coating of amorphous silicon and germanium by high pressure chemical vapor deposition for photovoltaic fabrics

    Science.gov (United States)

    Ji, Xiaoyu; Cheng, Hiu Yan; Grede, Alex J.; Molina, Alex; Talreja, Disha; Mohney, Suzanne E.; Giebink, Noel C.; Badding, John V.; Gopalan, Venkatraman

    2018-04-01

    Conformally coating textured, high surface area substrates with high quality semiconductors is challenging. Here, we show that a high pressure chemical vapor deposition process can be employed to conformally coat the individual fibers of several types of flexible fabrics (cotton, carbon, steel) with electronically or optoelectronically active materials. The high pressure (˜30 MPa) significantly increases the deposition rate at low temperatures. As a result, it becomes possible to deposit technologically important hydrogenated amorphous silicon (a-Si:H) from silane by a simple and very practical pyrolysis process without the use of plasma, photochemical, hot-wire, or other forms of activation. By confining gas phase reactions in microscale reactors, we show that the formation of undesired particles is inhibited within the microscale spaces between the individual wires in the fabric structures. Such a conformal coating approach enables the direct fabrication of hydrogenated amorphous silicon-based Schottky junction devices on a stainless steel fabric functioning as a solar fabric.

  17. 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.

  18. Response of the ionosphere to the injection of chemically reactive vapors

    International Nuclear Information System (INIS)

    Bernhardt, P.A.

    1976-05-01

    As a gas released in the ionosphere expands, it is rapidly cooled. When the vapor becomes sufficiently tenuous, it is reheated by collisions with the ambient atmosphere, and its flow is then governed by diffusive expansion. As the injected gas becomes well mixed with the plasma, a hole is created by chemical processes. In the case of diatomic hydrogen release, depression of the electron concentrations is governed by the charge exchange reaction between oxygen ions and hydrogen, producing positive hydroxyl ions. Hydroxyl ions rapidly react with the electron gas to produce excited oxygen and hydrogen atoms. Enhanced airglow emissions result from the transition of the excited atoms to lower energy states. The electron temperature in the depleted region rises sharply and this rise causes a thermal expansion of the plasma and a further reduction in the local plasma concentration

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

    International Nuclear Information System (INIS)

    Shukrullah, S.; Mohamed, N. M.; Shaharun, M. S.; Yasar, M.

    2014-01-01

    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

  20. Chemical vapor deposition based tungsten disulfide (WS2) thin film transistor

    KAUST Repository

    Hussain, Aftab M.; Sevilla, Galo T.; Rader, Kelly; Hussain, Muhammad Mustafa

    2013-01-01

    electric field. This makes them an interesting option for channel material in field effect transistors (FETs). Therefore, we show a highly manufacturable chemical vapor deposition (CVD) based simple process to grow WS2 directly on silicon oxide in a furnace

  1. Continuous, Highly Flexible, and Transparent Graphene Films by Chemical Vapor Deposition for Organic Photovoltaics

    KAUST Repository

    Gomez De Arco, Lewis; Zhang, Yi; Schlenker, Cody W.; Ryu, Koungmin; Thompson, Mark E.; Zhou, Chongwu

    2010-01-01

    We report the implementation of continuous, highly flexible, and transparent graphene films obtained by chemical vapor deposition (CVD) as transparent conductive electrodes (TCE) in organic photovoltaic cells. Graphene films were synthesized by CVD

  2. Rapid Thermal Chemical Vapor Deposition for Dual-Gated Sub-100 nm MOSFET's

    National Research Council Canada - National Science Library

    Sturm, James

    2001-01-01

    ... (such as microprocessors and memory chips) is based. This project examines the scaling of MOSFET's to very small channel dimensions using a vertical structure which is defined by Rapid Thermal Chemical Vapor Deposition...

  3. Remote plasma-enhanced metalorganic chemical vapor deposition of aluminum oxide thin films

    NARCIS (Netherlands)

    Volintiru, I.; Creatore, M.; Hemmen, van J.L.; Sanden, van de M.C.M.

    2008-01-01

    Aluminum oxide films were deposited using remote plasma-enhanced metalorganic chemical vapor deposition from oxygen/trimethylaluminum mixtures. Initial studies by in situ spectroscopic ellipsometry demonstrated that the aluminum oxide films deposited at temperatures

  4. Chemical reactions induced by fast neutron irradiation

    International Nuclear Information System (INIS)

    Katsumura, Y.

    1989-01-01

    Here, several studies on fast neutron irradiation effects carried out at the reactor 'YAYOI' are presented. Some indicate a significant difference in the effect from those by γ-ray irradiation but others do not, and the difference changes from subject to subject which we observed. In general, chemical reactions induced by fast neutron irradiation expand in space and time, and there are many aspects. In the time region just after the deposition of neutron energy in the system, intermediates are formed densely and locally reflecting high LET of fast neutrons and, with time, successive reactions proceed parallel to dissipation of localized energy and to diffusion of the intermediates. Finally the reactions are completed in longer time region. If we pick up the effects which reserve the locality of the initial processes, a significant different effect between in fast neutron radiolysis and in γ-ray radiolysis would be derived. If we observe the products generated after dissipation and diffusion in longer time region, a clear difference would not be observed. Therefore, in order to understand the fast neutron irradiation effects, it is necessary to know the fundamental processes of the reactions induced by radiations. (author)

  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. An efficient laser vaporization source for chemically modified metal clusters characterized by thermodynamics and kinetics

    Science.gov (United States)

    Masubuchi, Tsugunosuke; Eckhard, Jan F.; Lange, Kathrin; Visser, Bradley; Tschurl, Martin; Heiz, Ulrich

    2018-02-01

    A laser vaporization cluster source that has a room for cluster aggregation and a reactor volume, each equipped with a pulsed valve, is presented for the efficient gas-phase production of chemically modified metal clusters. The performance of the cluster source is evaluated through the production of Ta and Ta oxide cluster cations, TaxOy+ (y ≥ 0). It is demonstrated that the cluster source produces TaxOy+ over a wide mass range, the metal-to-oxygen ratio of which can easily be controlled by changing the pulse duration that influences the amount of reactant O2 introduced into the cluster source. Reaction kinetic modeling shows that the generation of the oxides takes place under thermalized conditions at less than 300 K, whereas metal cluster cores are presumably created with excess heat. These characteristics are also advantageous to yield "reaction intermediates" of interest via reactions between clusters and reactive molecules in the cluster source, which may subsequently be mass selected for their reactivity measurements.

  7. Kinetics of low pressure chemical vapor deposition of tungsten silicide from dichlorocilane reduction of tungsten hexafluoride

    International Nuclear Information System (INIS)

    Srinivas, D.; Raupp, G.B.; Hillman, J.

    1990-01-01

    The authors report on experiments to determine the intrinsic surface reaction rate dependences and film properties' dependence on local reactant partial pressures and wafer temperature in low pressure chemical vapor deposition (LPCVD) of tungsten silicide from dichlorosilane reduction of tungsten hexafluoride. Films were deposited in a commercial-scale Spectrum CVD cold wall single wafer reactor under near differential, gradientless conditions. Over the range of process conditions investigated, deposition rate was found to be first order in dichlorosillane and negative second order in tungsten hexafluoride partial pressure. The apparent activation energy in the surface reaction limited regime was found to be 70-120 kcal/mol. The silicon to tungsten ratio of as deposited silicide films ranged from 1.1 to 2.4, and increased with increasing temperature and dichlorosillane partial pressure, and decreased with increasing tungsten hexafluoride pressure. These results suggest that the apparent silicide deposition rate and composition are controlled by the relative rates of at least two competing reactions which deposit stoichiometric tungsten silicides and/or silicon

  8. 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}.

  9. Nonlinear magnetoacoustic wave propagation with chemical reactions

    Science.gov (United States)

    Margulies, Timothy Scott

    2002-11-01

    The magnetoacoustic problem with an application to sound wave propagation through electrically conducting fluids such as the ocean in the Earth's magnetic field, liquid metals, or plasmas has been addressed taking into account several simultaneous chemical reactions. Using continuum balance equations for the total mass, linear momentum, energy; as well as Maxwell's electrodynamic equations, a nonlinear beam equation has been developed to generalize the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation for a fluid with linear viscosity but nonlinear and diffraction effects. Thermodynamic parameters are used and not tailored to only an adiabatic fluid case. The chemical kinetic equations build on a relaxing media approach presented, for example, by K. Naugolnukh and L. Ostrovsky [Nonlinear Wave Processes in Acoustics (Cambridge Univ. Press, Cambridge, 1998)] for a linearized single reaction and thermodynamic pressure equation of state. Approximations for large and small relaxation times and for magnetohydrodynamic parameters [Korsunskii, Sov. Phys. Acoust. 36 (1990)] are examined. Additionally, Cattaneo's equation for heat conduction and its generalization for a memory process rather than a Fourier's law are taken into account. It was introduced for the heat flux depends on the temperature gradient at an earlier time to generate heat pulses of finite speed.

  10. Irradiation of fish fillets: Relation of vapor phase reactions to storage quality

    Science.gov (United States)

    Spinelli, J.; Dollar, A.M.; Wedemeyer, G.A.; Gallagher, E.C.

    1969-01-01

    Fish fillets irradiated under air, nitrogen, oxygen, or carbon dioxide atmospheres developed rancidlike flavors when they were stored at refrigerated temperatures. Packing and irradiating under vacuum or helium prevented development of off-flavors during storage.Significant quantities of nitrate and oxidizing substances were formed when oxygen, nitrogen, or air were present in the vapor or liquid phases contained in a Pyrex glass model system exposed to ionizing radiation supplied by a 60Co source. It was demonstrated that the delayed flavor changes that occur in stored fish fillets result from the reaction of vapor phase radiolysis products and the fish tissue substrates.

  11. Surface chemical reactions probed with scanning force microscopy

    NARCIS (Netherlands)

    Werts, M.P L; van der Vegte, E.W.; Hadziioannou, G

    1997-01-01

    In this letter we report the study of surface chemical reactions with scanning force microscopy (SFM) with chemical specificity. Using chemically modified SFM probes, we can determine the local surface reaction conversion during a chemical surface modification. The adhesion forces between a

  12. Metalorganic chemical vapor deposition of gallium nitride on sacrificial substrates

    Science.gov (United States)

    Fenwick, William Edward

    GaN-based light emitting diodes (LEDs) face several challenges if the technology is to continue to make a significant impact in general illumination, and on technology that has become known as solid state lighting (SSL). Two of the most pressing challenges for the continued penetration of SSL into traditional lighting applications are efficacy and total lumens from the device, and their related cost. The development of alternative substrate technologies is a promising avenue toward addressing both of these challenges, as both GaN-based device technology and the associated metalorganic chemical vapor deposition (MOCVD) technology are already relatively mature technologies with a well-understood cost base. Zinc oxide (ZnO) and silicon (Si) are among the most promising alternative substrates for GaN epitaxy. These substrates offer the ability to access both higher efficacy and lumen devices (ZnO) at a much reduced cost. This work focuses on the development of MOCVD growth processes to yield high quality GaN-based materials and devices on both ZnO and Si. ZnO is a promising substrate for growth of low defect-density GaN because of its similar lattice constant and thermal expansion coefficient. The major hurdles for GaN growth on ZnO are the instability of the substrate in a hydrogen atmosphere, which is typical of nitride growth conditions, and the inter-diffusion of zinc and oxygen from the substrate into the GaN-based epitaxial layer. A process was developed for the MOCVD growth of GaN and InxGa 1-xN on ZnO that attempted to address these issues. The structural and optical properties of these films were studied using various techniques. X-ray diffraction (XRD) showed the growth of wurtzite GaN on ZnO, and room-temperature photoluminescence (RT-PL) showed near band-edge luminescence from the GaN and InxGa1-xN layers. However, high zinc and oxygen concentrations due to interdiffusion near the ZnO substrate remained an issue; therefore, the diffusion of zinc and oxygen

  13. Chemical vapor deposition of refractory ternary nitrides for advanced diffusion barriers

    Energy Technology Data Exchange (ETDEWEB)

    Custer, Jonathan S.; Fleming, James G.; Roherty-Osmun, Elizabeth; Smith, Paul Martin

    1998-09-22

    Refractory ternary nitride films for diffusion barriers in microelectronics have been grown using chemical vapor deposition. Thin films of titanium-silicon-nitride, tungsten-boron-nitride, and tungsten-silicon-nitride of various compositions have been deposited on 150 mm Si wafers. The microstructure of the films are either fully amorphous for the tungsten based films, or nauocrystalline TiN in an amorphous matrix for titanium-silicon-nitride. All films exhibit step coverages suitable for use in future microelectronics generations. Selected films have been tested as diffusion barriers between copper and silicon, and generally perform extremely weH. These fiIms are promising candidates for advanced diffusion barriers for microelectronics applications. The manufacturing of silicon wafers into integrated circuits uses many different process and materials. The manufacturing process is usually divided into two parts: the front end of line (FEOL) and the back end of line (BEOL). In the FEOL the individual transistors that are the heart of an integrated circuit are made on the silicon wafer. The responsibility of the BEOL is to wire all the transistors together to make a complete circuit. The transistors are fabricated in the silicon itself. The wiring is made out of metal, currently aluminum and tungsten, insulated by silicon dioxide, see Figure 1. Unfortunately, silicon will diffuse into aluminum, causing aluminum spiking of junctions, killing transistors. Similarly, during chemical vapor deposition (CVD) of tungsten from ~fj, the reactivity of the fluorine can cause "worn-holes" in the silicon, also destroying transistors. The solution to these problems is a so-called diffusion barrier, which will allow current to pass from the transistors to the wiring, but will prevent reactions between silicon and the metal.

  14. Chemical Vapor Detection with a Multispectral Thermal Imager

    National Research Council Canada - National Science Library

    Althouse, Mark L. G; Chang, Chein-I

    1991-01-01

    .... Real-time autonomous detection and alarm is also required. A detection system model by Warren, based on a Gaussian vapor concentration distribution is the basis for detection algorithms. Algorithms recursive in both time and spectral frequency have been derived using Kalman filter theory. Adaptive filtering is used for preprocessing clutter rejection. Various components of the detection system have been tested individually and an integrated system is now being fabricated.

  15. Mass transfer with complex reversible chemical reactions. II: Parallel reversible chemical reactions

    NARCIS (Netherlands)

    Versteeg, Geert; van Beckum, F.P.H.; Kuipers, J.A.M.; van Swaaij, Willibrordus Petrus Maria

    1990-01-01

    An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

  16. Mass transfer with complex reversible chemical reactions. II: parallel reversible chemical reactions

    NARCIS (Netherlands)

    Versteeg, G.F.; Kuipers, J.A.M.; Beckum, van F.P.H.; van Swaaij, W.P.M.

    1990-01-01

    An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

  17. Chemical Vapor Transport Deposition of Molybdenum Disulfide Layers Using H2O Vapor as the Transport Agent

    Directory of Open Access Journals (Sweden)

    Shichao Zhao

    2018-02-01

    Full Text Available Molybdenum disulfide (MoS2 layers show excellent optical and electrical properties and have many potential applications. However, the growth of high-quality MoS2 layers is a major bottleneck in the development of MoS2-based devices. In this paper, we report a chemical vapor transport deposition method to investigate the growth behavior of monolayer/multi-layer MoS2 using water (H2O as the transport agent. It was shown that the introduction of H2O vapor promoted the growth of MoS2 by increasing the nucleation density and continuous monolayer growth. Moreover, the growth mechanism is discussed.

  18. Molecular restrictions for human eye irritation by chemical vapors

    International Nuclear Information System (INIS)

    Cometto-Muniz, J. Enrique; Cain, William S.; Abraham, Michael H.

    2005-01-01

    Previous research showed a cut-off along homologous volatile organic compounds (VOCs) in their ability to produce acute human mucosal irritation. The present study sought to specify the particular cut-off homolog for sensory eye irritation in an acetate and n-alcohol series. A 1900-ml glass vessel system and a three-alternative forced-choice procedure served to test nonyl, decyl, and dodecyl acetate, and 1-nonanol, 1-decanol, and 1-undecanol. Flowrate to the eye ranged from 2 to 8 L/min and time of exposure from 3 to 24 s. Decyl acetate and 1-undecanol were the shortest homologs that failed to produce eye irritation under all conditions, producing a cut-off effect. Increasing the vapor concentration of decyl acetate and 1-undecanol by 3 and 8 times, respectively, via heating them to 37 deg C made either or both VOCs detectable to only half of the 12 subjects tested, even though the higher vapor concentration was well above a predicted eye irritation threshold. When eye irritation thresholds for homologous acetates and n-alcohols were plotted as a function of the longest unfolded length of the molecule, the values for decyl acetate and 1-undecanol fell within a restricted range of 18 to 19 A. The outcome suggests that the basis for the cut-off is biological, that is, the molecule lacks a key size or structure to trigger transduction, rather than physical, that is, the vapor concentration is too low to precipitate detection

  19. Study on stability of a-SiCOF films deposited by plasma enhanced chemical vapor deposition

    International Nuclear Information System (INIS)

    Ding Shijin; Zhang Qingquan; Wang Pengfei; Zhang Wei; Wang Jitao

    2001-01-01

    Low-dielectric-constant a-SiCOF films have been prepared from TEOS, C 4 F 8 and Ar by using plasma enhanced chemical vapor deposition method. With the aid of X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR), the chemical bonding configuration, thermal stability and resistance to water of the films are explored

  20. 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…

  1. Industrialization of hot wire chemical vapor deposition for thin film applications

    NARCIS (Netherlands)

    Schropp, Ruud

    2015-01-01

    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

  2. A mechanistic study on the reaction pathways leading to benzene and naphthalene in cellulose vapor phase cracking

    International Nuclear Information System (INIS)

    Norinaga, Koyo; Yang, Huamei; Tanaka, Ryota; Appari, Srinivas; Iwanaga, Keita; Takashima, Yuka; Kudo, Shinji; Shoji, Tetsuya; Hayashi, Jun-ichiro

    2014-01-01

    The reaction pathways leading to aromatic hydrocarbons such as benzene and naphthalene in gas-phase reactions of multi-component mixtures derived from cellulose fast pyrolysis were studied both experimentally and numerically. A two-stage tubular reactor was used for evaluating the reaction kinetics of secondary vapor phase cracking of the nascent pyrolysates at temperature ranging from 400 to 900 °C, residence time from 0.2 to 4.3 s, and at 241 kPa. The products of alkyne and diene were identified from the primary pyrolysis of cellulose even at low temperature range 500–600 °C. These products include acetylene, propyne, propadiene, vinylacetylene, and cyclopentadiene. Experiments were also numerically validated by a detailed chemical kinetic model consisting of more than 8000 elementary step-like reactions with over 500 chemical species. Acceptable capabilities of the kinetic model in predicting concentration profiles of the products enabled us to assess reaction pathways leading to benzene and naphthalene via the alkyne and diene from primary pyrolysates of cellulose. C 3 alkyne and diene are primary precursors of benzene at 650 °C, while combination of ethylene and vinylacetylene produces benzene dominantly at 850 °C. Cyclopentadiene is a prominent precursor of naphthalene. Combination of acetylene with propyne or allyl radical leads to the formation of cyclopentadiene. Furan and acrolein are likely important alkyne precursors in cellulose pyrolysis at low temperature, whereas dehydrogenations of olefins are major route to alkyne at high temperatures. - Highlights: • Analytical pyrolysis experiments provided data for kinetic modeling. • Detailed chemical kinetic model was used and evaluated. • Alkyne and diene were important intermediates for aromatic hydrocarbon formation. • Reaction pathways leading to aromatic hydrocarbons were proposed

  3. Optimization of silicon oxynitrides by plasma-enhanced chemical vapor deposition for an interferometric biosensor

    Science.gov (United States)

    Choo, Sung Joong; Lee, Byung-Chul; Lee, Sang-Myung; Park, Jung Ho; Shin, Hyun-Joon

    2009-09-01

    In this paper, silicon oxynitride layers deposited with different plasma-enhanced chemical vapor deposition (PECVD) conditions were fabricated and optimized, in order to make an interferometric sensor for detecting biochemical reactions. For the optimization of PECVD silicon oxynitride layers, the influence of the N2O/SiH4 gas flow ratio was investigated. RF power in the PEVCD process was also adjusted under the optimized N2O/SiH4 gas flow ratio. The optimized silicon oxynitride layer was deposited with 15 W in chamber under 25/150 sccm of N2O/SiH4 gas flow rates. The clad layer was deposited with 20 W in chamber under 400/150 sccm of N2O/SiH4 gas flow condition. An integrated Mach-Zehnder interferometric biosensor based on optical waveguide technology was fabricated under the optimized PECVD conditions. The adsorption reaction between bovine serum albumin (BSA) and the silicon oxynitride surface was performed and verified with this device.

  4. Unraveling the growth of vertically aligned multi-walled carbon nanotubes by chemical vapor deposition

    International Nuclear Information System (INIS)

    Ramirez, A; Royo, C; Latorre, N; Mallada, R; Monzón, A; Tiggelaar, R M

    2014-01-01

    The interaction between the main operational variables during the growth of vertically aligned multiwalled carbon nanotubes (VA-MWCNTs) by catalytic chemical vapor deposition is studied. In this contribution, we report the influence of the carbon source (i.e. acetylene, ethylene and propylene), the reaction/activation temperature, the rate of heating, the reaction time, the metal loading, and the metallic nanoparticle size and distribution on the growth and alignment of carbon nanotubes. Fe/Al thin films deposited onto silicon samples by electron-beam evaporation are used as catalyst. A phenomenological growth mechanism is proposed to explain the interaction between these multiple factors. Three different outcomes of the synthesis process are found: i) formation of forests of non-aligned, randomly oriented multi-walled carbon nanotubes, ii) growth of vertically aligned tubes with a thin and homogeneous carbonaceous layer on the top, and iii) formation of vertically aligned carbon nanotubes. This carbonaceous layer (ii) has not been reported before. The main requirements to promote vertically aligned carbon nanotube growth are determined. (paper)

  5. Optical spectroscopic characterization of amorphous germanium carbide materials obtained by X-Ray Chemical Vapor Deposition

    Directory of Open Access Journals (Sweden)

    Paola Antoniotti

    2015-05-01

    Full Text Available Amorphous germanium carbides have been prepared by X-ray activated Chemical Vapor Deposition from germane/allene systems. The allene percentage and irradiation time (total dose were correlated to the composition, the structural features, and the optical coefficients of the films, as studied by IR and UV-VIS spectroscopic techniques. The materials composition is found to change depending on both the allene percentage in the mixture and the irradiation time. IR spectroscopy results indicate that the solids consist of randomly bound networks of carbon and germanium atoms with hydrogen atoms terminating all the dangling bonds. Moreover, the elemental analysis results, the absence of both unsaturated bonds and CH3 groups into the solids and the absence of allene autocondensation reactions products, indicate that polymerization reactions leading to mixed species, containing Ge-C bonds, are favored. Eopt values around 3.5 eV have been found in most of the cases, and are correlated with C sp3-bonding configuration. The B1/2 value, related to the order degree, has been found to be dependent on solid composition, atoms distribution in the material and hydrogenation degree of carbon atoms.

  6. Low temperature metalorganic chemical vapor deposition of gallium nitride using dimethylhydrazine as nitrogen source

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Y.J.; Hong, L.S.; Huang, K.F.; Tsay, J.E

    2002-11-01

    Gallium nitride (GaN) films have been homoepitaxially grown by low pressure metalorganic chemical vapor deposition technique using dimethylhydrazine (DMHy) and trimethylgallium (TMG) as the reactants at low temperatures ranging from 873 to 923 K and a constant pressure of 10 Torr. The potential of utilizing DMHy as a nitrogen source is evaluated through understanding the kinetics of GaN film growth. A growth rate dependency study with respect to DMHy and TMG concentrations indicates that Langmuir-Hinshelwood typed reaction dominates the film growth. From a model fitting to the experimental film growth rate, the adsorption equilibrium constant of DMHy is found to be approximately 1/20 that of TMG, indicating that V/III feed ratio can be reduced down to 20 to obtain a stoichiometric GaN film. Based on X-ray photoelectron spectroscope measurement, the films formed by DMHy, however, accompany significant carbon contamination due to the strong C-N bonding in DMHy. The contamination can be relieved effectively by introducing H{sub 2} into the reaction.

  7. Low temperature metalorganic chemical vapor deposition of gallium nitride using dimethylhydrazine as nitrogen source

    International Nuclear Information System (INIS)

    Hsu, Y.J.; Hong, L.S.; Huang, K.F.; Tsay, J.E.

    2002-01-01

    Gallium nitride (GaN) films have been homoepitaxially grown by low pressure metalorganic chemical vapor deposition technique using dimethylhydrazine (DMHy) and trimethylgallium (TMG) as the reactants at low temperatures ranging from 873 to 923 K and a constant pressure of 10 Torr. The potential of utilizing DMHy as a nitrogen source is evaluated through understanding the kinetics of GaN film growth. A growth rate dependency study with respect to DMHy and TMG concentrations indicates that Langmuir-Hinshelwood typed reaction dominates the film growth. From a model fitting to the experimental film growth rate, the adsorption equilibrium constant of DMHy is found to be approximately 1/20 that of TMG, indicating that V/III feed ratio can be reduced down to 20 to obtain a stoichiometric GaN film. Based on X-ray photoelectron spectroscope measurement, the films formed by DMHy, however, accompany significant carbon contamination due to the strong C-N bonding in DMHy. The contamination can be relieved effectively by introducing H 2 into the reaction

  8. Near room temperature chemical vapor deposition of graphene with diluted methane and molten gallium catalyst.

    Science.gov (United States)

    Fujita, Jun-Ichi; Hiyama, Takaki; Hirukawa, Ayaka; Kondo, Takahiro; Nakamura, Junji; Ito, Shin-Ichi; Araki, Ryosuke; Ito, Yoshikazu; Takeguchi, Masaki; Pai, Woei Wu

    2017-09-28

    Direct growth of graphene integrated into electronic devices is highly desirable but difficult due to the nominal ~1000 °C chemical vapor deposition (CVD) temperature, which can seriously deteriorate the substrates. Here we report a great reduction of graphene CVD temperature, down to 50 °C on sapphire and 100 °C on polycarbonate, by using dilute methane as the source and molten gallium (Ga) as catalysts. The very low temperature graphene synthesis is made possible by carbon attachment to the island edges of pre-existing graphene nuclei islands, and causes no damages to the substrates. A key benefit of using molten Ga catalyst is the enhanced methane absorption in Ga at lower temperatures; this leads to a surprisingly low apparent reaction barrier of ~0.16 eV below 300 °C. The faster growth kinetics due to a low reaction barrier and a demonstrated low-temperature graphene nuclei transfer protocol can facilitate practical direct graphene synthesis on many kinds of substrates down to 50-100 °C. Our results represent a significant progress in reducing graphene synthesis temperature and understanding its mechanism.

  9. Role of hydrogen in the chemical vapor deposition growth of MoS2 atomic layers

    Science.gov (United States)

    Li, Xiao; Li, Xinming; Zang, Xiaobei; Zhu, Miao; He, Yijia; Wang, Kunlin; Xie, Dan; Zhu, Hongwei

    2015-04-01

    Hydrogen plays a crucial role in the chemical vapor deposition (CVD) growth of graphene. Here, we have revealed the roles of hydrogen in the two-step CVD growth of MoS2. Our study demonstrates that hydrogen acts as the following: (i) an inhibitor of the thermal-induced etching effect in the continuous film growth process; and (ii) a promoter of the desulfurization reaction by decreasing the S/Mo atomic ratio and the oxidation reaction of the obtained MoSx (0 desulfurization reaction by decreasing the S/Mo atomic ratio and the oxidation reaction of the obtained MoSx (0 < x < 2) films. A high hydrogen content of more than 100% in argon forms nano-sized circle-like defects and damages the continuity and uniformity of the film. Continuous MoS2 films with a high crystallinity and a nearly perfect S/Mo atomic ratio were finally obtained after sulfurization annealing with a hydrogen content in the range of 20%-80%. This insightful understanding reveals the crucial roles of hydrogen in the CVD growth of MoS2 and paves the way for the controllable synthesis of two-dimensional materials. Electronic supplementary information (ESI) available: Low-magnification optical images; Raman spectra of 0% and 5% H2 samples; AFM characterization; Schematic of the film before and after sulfurization annealing; Schematic illustrations of two typical Raman-active phonon modes (E12g, A1g); Raman (mapping) spectra for 40% and 80% H2 samples before and after sulfurization annealing; PL spectra. See DOI: 10.1039/c5nr00904a

  10. Perspective: Chemical reactions in ionic liquids monitored through the gas (vacuum)/liquid interface.

    Science.gov (United States)

    Maier, F; Niedermaier, I; Steinrück, H-P

    2017-05-07

    This perspective analyzes the potential of X-ray photoelectron spectroscopy under ultrahigh vacuum (UHV) conditions to follow chemical reactions in ionic liquids in situ. Traditionally, only reactions occurring on solid surfaces were investigated by X-ray photoelectron spectroscopy (XPS) in situ. This was due to the high vapor pressures of common liquids or solvents, which are not compatible with the required UHV conditions. It was only recently realized that the situation is very different when studying reactions in Ionic Liquids (ILs), which have an inherently low vapor pressure, and first studies have been performed within the last years. Compared to classical spectroscopy techniques used to monitor chemical reactions, the advantage of XPS is that through the analysis of their core levels all relevant elements can be quantified and their chemical state can be analyzed under well-defined (ultraclean) conditions. In this perspective, we cover six very different reactions which occur in the IL, with the IL, or at an IL/support interface, demonstrating the outstanding potential of in situ XPS to gain insights into liquid phase reactions in the near-surface region.

  11. 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.

  12. Reaction path analysis of sodium-water reaction phenomena in support of chemical reaction model development

    International Nuclear Information System (INIS)

    Kikuchi, Shin; Ohshima, Hiroyuki; Hashimoto, Kenro

    2011-01-01

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule to the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. The results are used as the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by JAEA toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

  13. Functionalization of Hydrogenated Chemical Vapour Deposition-Grown Graphene by On-Surface Chemical Reactions

    Czech Academy of Sciences Publication Activity Database

    Drogowska, Karolina; Kovaříček, Petr; Kalbáč, Martin

    2017-01-01

    Roč. 23, č. 17 (2017), s. 4022-4022 ISSN 1521-3765 Institutional support: RVO:61388955 Keywords : Chemical vapor deposition * Hydrogenation * Graphene Subject RIV: CF - Physical ; Theoretical Chemistry

  14. Silicon-based sleeve devices for chemical reactions

    Science.gov (United States)

    Northrup, M. Allen; Mariella, Jr., Raymond P.; Carrano, Anthony V.; Balch, Joseph W.

    1996-01-01

    A silicon-based sleeve type chemical reaction chamber that combines heaters, such as doped polysilicon for heating, and bulk silicon for convection cooling. The reaction chamber combines a critical ratio of silicon and silicon nitride to the volume of material to be heated (e.g., a liquid) in order to provide uniform heating, yet low power requirements. The reaction chamber will also allow the introduction of a secondary tube (e.g., plastic) into the reaction sleeve that contains the reaction mixture thereby alleviating any potential materials incompatibility issues. The reaction chamber may be utilized in any chemical reaction system for synthesis or processing of organic, inorganic, or biochemical reactions, such as the polymerase chain reaction (PCR) and/or other DNA reactions, such as the ligase chain reaction, which are examples of a synthetic, thermal-cycling-based reaction. The reaction chamber may also be used in synthesis instruments, particularly those for DNA amplification and synthesis.

  15. Thermodynamic chemical energy transfer mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium chemical reactions

    International Nuclear Information System (INIS)

    Roh, Heui-Seol

    2015-01-01

    Chemical energy transfer mechanisms at finite temperature are explored by a chemical energy transfer theory which is capable of investigating various chemical mechanisms of non-equilibrium, quasi-equilibrium, and equilibrium. Gibbs energy fluxes are obtained as a function of chemical potential, time, and displacement. Diffusion, convection, internal convection, and internal equilibrium chemical energy fluxes are demonstrated. The theory reveals that there are chemical energy flux gaps and broken discrete symmetries at the activation chemical potential, time, and displacement. The statistical, thermodynamic theory is the unification of diffusion and internal convection chemical reactions which reduces to the non-equilibrium generalization beyond the quasi-equilibrium theories of migration and diffusion processes. The relationship between kinetic theories of chemical and electrochemical reactions is also explored. The theory is applied to explore non-equilibrium chemical reactions as an illustration. Three variable separation constants indicate particle number constants and play key roles in describing the distinct chemical reaction mechanisms. The kinetics of chemical energy transfer accounts for the four control mechanisms of chemical reactions such as activation, concentration, transition, and film chemical reactions. - Highlights: • Chemical energy transfer theory is proposed for non-, quasi-, and equilibrium. • Gibbs energy fluxes are expressed by chemical potential, time, and displacement. • Relationship between chemical and electrochemical reactions is discussed. • Theory is applied to explore nonequilibrium energy transfer in chemical reactions. • Kinetics of non-equilibrium chemical reactions shows the four control mechanisms

  16. Comparative X-ray photoelectron spectroscopy study of plasma enhanced chemical vapor deposition and micro pressure chemical vapor deposition of phosphorus silicate glass layers after rapid thermal annealing

    International Nuclear Information System (INIS)

    Beshkov, G.; Krastev, V.; Gogova, D.; Talik, E.; Adamies, M.

    2008-01-01

    In this paper the bonding state of Phosphorus Silicate Glass (PSG) layers obtained by two different technological approaches, i.e. in two types of reactors: Plasma Enhanced Chemical Vapor Deposition (PECVD) and Micro Pressure Chemical Vapor Deposition (MPCVD) are investigated employing XPS and AES. The PSG layers are deposited at 380 0 C and 420 0 C in corresponding reactors. XPS and AES analyses show that Si2p peak recorded from PECVD layers are not as expected at their position characteristics of silicon dioxide but instead they are at the characteristic of elemental silicon. Plasma enhancement during deposition leads to less oxidized and more inhomogeneous layer. After rapid thermal annealing the Si2p peak is situated at position characteristic of silicon dioxide. (authors)

  17. 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.

  18. Incorporation of Titanium into H-ZSM-5 Zeolite via Chemical Vapor Deposition: Effect of Steam Treatment

    International Nuclear Information System (INIS)

    Xu, Cheng Hua; Jin, Tai Huan; Jhung, Sung Hwa; Hwang, Jin Soo; Chang, Jong San; Qiu, Fa Li; Park, Sang Eon

    2004-01-01

    Ti-ZSM-5 prepared by secondary synthesis, from the reaction of H-ZSM-5 with vapor phase TiCl 4 , was characterized with several physicochemical techniques including FT-IR and UV/VIS-DRS. It was found that zeolite structure, surface area and pore volume did not change, and the framework aluminum could not be replaced by titanium atom during the secondary synthesis of Ti-ZSM-5. The incorporation of titanium into the framework might be due to reaction of TiCl 4 with the silanol groups associated with defects or surface sites. The formation of extra-framework titanium could not be avoided, unless the samples were further treated by water vapor at 550 .deg. C or higher temperature. High temperature steam treatment of Ti-ZSM-5 prepared by chemical vapor deposition with TiCl 4 was efficient to prevent the formation of non-framework titanium species. Ti-ZSM-5 zeolites prepared in this work contained only framework titanium species and exhibited improved catalytic property close to TS-1 prepared by hydrothermal synthesis

  19. Incorporation of Titanium into H-ZSM-5 Zeolite via Chemical Vapor Deposition: Effect of Steam Treatment

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Cheng Hua; Jin, Tai Huan; Jhung, Sung Hwa; Hwang, Jin Soo [Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); Chang, Jong San; Qiu, Fa Li [Chinese Academy of Sciences(CAS), Chengdu (China); Park, Sang Eon [Inha University, Incheon (Korea, Republic of)

    2004-05-15

    Ti-ZSM-5 prepared by secondary synthesis, from the reaction of H-ZSM-5 with vapor phase TiCl{sub 4}, was characterized with several physicochemical techniques including FT-IR and UV/VIS-DRS. It was found that zeolite structure, surface area and pore volume did not change, and the framework aluminum could not be replaced by titanium atom during the secondary synthesis of Ti-ZSM-5. The incorporation of titanium into the framework might be due to reaction of TiCl{sub 4} with the silanol groups associated with defects or surface sites. The formation of extra-framework titanium could not be avoided, unless the samples were further treated by water vapor at 550 .deg. C or higher temperature. High temperature steam treatment of Ti-ZSM-5 prepared by chemical vapor deposition with TiCl{sub 4} was efficient to prevent the formation of non-framework titanium species. Ti-ZSM-5 zeolites prepared in this work contained only framework titanium species and exhibited improved catalytic property close to TS-1 prepared by hydrothermal synthesis.

  20. Fast screening of analytes for chemical reactions by reactive low-temperature plasma ionization mass spectrometry.

    Science.gov (United States)

    Zhang, Wei; Huang, Guangming

    2015-11-15

    Approaches for analyte screening have been used to aid in the fine-tuning of chemical reactions. Herein, we present a simple and straightforward analyte screening method for chemical reactions via reactive low-temperature plasma ionization mass spectrometry (reactive LTP-MS). Solution-phase reagents deposited on sample substrates were desorbed into the vapor phase by action of the LTP and by thermal desorption. Treated with LTP, both reagents reacted through a vapor phase ion/molecule reaction to generate the product. Finally, protonated reagents and products were identified by LTP-MS. Reaction products from imine formation reaction, Eschweiler-Clarke methylation and the Eberlin reaction were detected via reactive LTP-MS. Products from the imine formation reaction with reagents substituted with different functional groups (26 out of 28 trials) were successfully screened in a time of 30 s each. Besides, two short-lived reactive intermediates of Eschweiler-Clarke methylation were also detected. LTP in this study serves both as an ambient ionization source for analyte identification (including reagents, intermediates and products) and as a means to produce reagent ions to assist gas-phase ion/molecule reactions. The present reactive LTP-MS method enables fast screening for several analytes from several chemical reactions, which possesses good reagent compatibility and the potential to perform high-throughput analyte screening. In addition, with the detection of various reactive intermediates (intermediates I and II of Eschweiler-Clarke methylation), the present method would also contribute to revealing and elucidating reaction mechanisms. Copyright © 2015 John Wiley & Sons, Ltd.

  1. Radiation stable, hybrid, chemical vapor infiltration/preceramic polymer joining of silicon carbide components

    Energy Technology Data Exchange (ETDEWEB)

    Khalifa, Hesham E., E-mail: hesham.khalifa@ga.com [General Atomics, 3550 General Atomics Ct., San Diego 92121, CA (United States); Koyanagi, Takaaki [Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge 37831, TN (United States); Jacobsen, George M.; Deck, Christian P.; Back, Christina A. [General Atomics, 3550 General Atomics Ct., San Diego 92121, CA (United States)

    2017-04-15

    This paper reports on a nuclear-grade joining material for bonding of silicon carbide-based components. The joint material is fabricated via a hybrid preceramic polymer, chemical vapor infiltration process. The joint is comprised entirely of β-SiC and results in excellent mechanical and permeability performance. The joint strength, composition, and microstructure have been characterized before and after irradiation to 4.5 dpa at 730 °C in the High Flux Isotope Reactor. The hybrid preceramic polymer-chemical vapor infiltrated joint exhibited complete retention of shear strength and no evidence of microstructural evolution or damage was detected following irradiation.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. CHEMICAL REACTIONS ON ADSORBING SURFACE: KINETIC LEVEL OF DESCRIPTION

    Directory of Open Access Journals (Sweden)

    P.P.Kostrobii

    2003-01-01

    Full Text Available Based on the effective Hubbard model we suggest a statistical description of reaction-diffusion processes for bimolecular chemical reactions of gas particles adsorbed on the metallic surface. The system of transport equations for description of particles diffusion as well as reactions is obtained. We carry out the analysis of the contributions of all physical processes to the formation of diffusion coefficients and chemical reactions constants.

  8. Chemical and physical reactions under thermal plasmas conditions

    International Nuclear Information System (INIS)

    Fauchais, P.; Vardelle, A.; Vardelle, M.; Coudert, J.F.

    1987-01-01

    Basic understanding of the involved phenomena lags far behind industrial development that requires now a better knowledge of the phenomena to achieve a better control of the process allowing to improve the quality of the products. Thus the authors try to precise what is their actual knowledge in the fields of: plasma generators design; plasma flow models with the following key points: laminar or turbulent flow, heat transfer to walls, 2D or 3D models, non equilibrium effects, mixing problems when chemical reactions are to be taken into account with very fast kinetics, electrode regions, data for transport properties and kinetic rates; nucleation problems; plasma flow characteristics measurements: temperature or temperatures and population of excited states (automatized emission spectroscopy, LIF, CARS) as well as flow velocity (LDA with small particles, Doppler effects...); plasma and particles momentum and heat transfer either with models taking into account particles size and injection velocity distributions, heat propagation, vaporization, Kundsen effect, turbulences ... or with measurements: particles velocity and flux distributions (Laser Anemometry) as well as surface temperature distributions (two colour pyrometry in flight statistical or not)

  9. Substrate-Directed Catalytic Selective Chemical Reactions.

    Science.gov (United States)

    Sawano, Takahiro; Yamamoto, Hisashi

    2018-05-04

    The development of highly efficient reactions at only the desired position is one of the most important subjects in organic chemistry. Most of the reactions in current organic chemistry are reagent- or catalyst-controlled reactions, and the regio- and stereoselectivity of the reactions are determined by the inherent nature of the reagent or catalyst. In sharp contrast, substrate-directed reaction determines the selectivity of the reactions by the functional group on the substrate and can strictly distinguish sterically and electronically similar multiple reaction sites in the substrate. In this Perspective, three topics of substrate-directed reaction are mainly reviewed: (1) directing group-assisted epoxidation of alkenes, (2) ring-opening reactions of epoxides by various nucleophiles, and (3) catalytic peptide synthesis. Our newly developed synthetic methods with new ligands including hydroxamic acid derived ligands realized not only highly efficient reactions but also pinpointed reactions at the expected position, demonstrating the substrate-directed reaction as a powerful method to achieve the desired regio- and stereoselective functionalization of molecules from different viewpoints of reagent- or catalyst-controlled reactions.

  10. Reduced chemical warfare agent sorption in polyurethane-painted surfaces via plasma-enhanced chemical vapor deposition of perfluoroalkanes.

    Science.gov (United States)

    Gordon, Wesley O; Peterson, Gregory W; Durke, Erin M

    2015-04-01

    Perfluoralkalation via plasma chemical vapor deposition has been used to improve hydrophobicity of surfaces. We have investigated this technique to improve the resistance of commercial polyurethane coatings to chemicals, such as chemical warfare agents. The reported results indicate the surface treatment minimizes the spread of agent droplets and the sorption of agent into the coating. The improvement in resistance is likely due to reduction of the coating's surface free energy via fluorine incorporation, but may also have contributing effects from surface morphology changes. The data indicates that plasma-based surface modifications may have utility in improving chemical resistance of commercial coatings.

  11. Thermodynamic calculations for chemical vapor deposition of silicon carbide

    International Nuclear Information System (INIS)

    Minato, Kazuo; Fukuda, Kousaku; Ikawa, Katsuichi

    1985-03-01

    The composition of vapor and condensed phases at equilibrium and CVD phase diagrams were calculated for the CH 3 SiCl 3 -H 2 -Ar system using a computer code SOLGASMIX-PV, which is based on the free energy minimization method. These calculations showed that β-SiC, β-SiC+C(s), β-SiC+Si(s), β-SiC+Si(l), Si(s), Si(l), or C(s) would be deposited depending on deposition parameters. In the CH 3 SiCl 3 -Ar system, condensed phase was found to be β-SiC+C(s) or C(s). Comparing the calculated CVD phase diagrams with the experimental results from the literature, β-SiC+C(s) and β-SiC+Si(s) were deposited in the experiments at the high temperature (more than 2000K) and low temperature (less than 1700K) parts of a resion, respectively, where only β-SiC would be deposited in the calculations. These are remakable results to consider the deposition mechanism of silicon carbide. (author)

  12. 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.

  13. Chain chemical reactions during matrix devitrification

    International Nuclear Information System (INIS)

    Barkalov, I.M.

    1980-01-01

    Investigation results of chain reaction mechanisms, proceeding at devitrification of glass-like matrices under the effect of γ-irradiation are summarized. Peculiarities of kinetics and mechanism of chain reactions proceeding at devitrification are considered: hydrocarbon chlorination, polymerization of vinyl monomers, copolymerization and graft polymerization. Possible application aspects of the chain reaction conducting during matrix devitrification are also considered

  14. 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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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 (N 2 ) and in solvent vapours of methanol, chloroform, acetone and water were measured. The presence of vapors of chloroform, 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. (paper)

  16. Simulation of square wave voltammetry of three electrode reactions coupled by two reversible chemical reactions

    OpenAIRE

    Lovrić, Milivoj

    2017-01-01

    Three fast and reversible electrode reactions that are connected by two reversible chemical reactions that are permanently in the equilibrium are analysed theoretically for square wave voltammetry. The dependence of peak potentials on the dimensionless equilibrium constants of chemical reactions is calculated. The influence of the basic thermodynamic parameters on the square wave voltammetric responses is analysed.

  17. Ballistic transport in graphene grown by chemical vapor deposition

    NARCIS (Netherlands)

    Calado, V.E.; Zhu, S.E.; Goswami, S.; Xu, Q.; Watanabe, K.; Taniguchi, T.; Janssen, G.C.A.M.; Vandersypen, L.M.K.

    2014-01-01

    In this letter, we report the observation of ballistic transport on micron length scales in graphene synthesised by chemical vapour deposition (CVD). Transport measurements were done on Hall bar geometries in a liquid He cryostat. Using non-local measurements, we show that electrons can be

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

    International Nuclear Information System (INIS)

    Rosenow, Phil; Tonner, Ralf

    2016-01-01

    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 H 2 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).

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

    Energy Technology Data Exchange (ETDEWEB)

    Rosenow, Phil; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de [Fachbereich Chemie and Wissenschaftliches Zentrum für Materialwissenschaften, Philipps-Universität Marburg, Hans-Meerwein-Straße, Marburg 35032 (Germany)

    2016-05-28

    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 H{sub 2} 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).

  20. 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).

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

    Energy Technology Data Exchange (ETDEWEB)

    Djenadic, Ruzica; Winterer, Markus, E-mail: markus.winterer@uni-due.de [Universität Duisburg-Essen, Nanoparticle Process Technology, Faculty of Engineering and CENIDE (Germany)

    2017-02-15

    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.

  2. Controlled surface diffusion in plasma-enhanced chemical vapor deposition of GaN nanowires

    International Nuclear Information System (INIS)

    Hou, W C; Hong, Franklin Chau-Nan

    2009-01-01

    This study investigates the growth of GaN nanowires by controlling the surface diffusion of Ga species on sapphire in a plasma-enhanced chemical vapor deposition (CVD) system. Under nitrogen-rich growth conditions, Ga has a tendency to adsorb on the substrate surface diffusing to nanowires to contribute to their growth. The significance of surface diffusion on the growth of nanowires is dependent on the environment of the nanowire on the substrate surface as well as the gas phase species and compositions. Under nitrogen-rich growth conditions, the growth rate is strongly dependent on the surface diffusion of gallium, but the addition of 5% hydrogen in nitrogen plasma instantly diminishes the surface diffusion effect. Gallium desorbs easily from the surface by reaction with hydrogen. On the other hand, under gallium-rich growth conditions, nanowire growth is shown to be dominated by the gas phase deposition, with negligible contribution from surface diffusion. This is the first study reporting the inhibition of surface diffusion effects by hydrogen addition, which can be useful in tailoring the growth and characteristics of nanowires. Without any evidence of direct deposition on the nanowire surface, gallium and nitrogen are shown to dissolve into the catalyst for growing the nanowires at 900 deg. C.

  3. 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.

  4. Growth and electrical properties of AlOx grown by mist chemical vapor deposition

    Directory of Open Access Journals (Sweden)

    Toshiyuki Kawaharamura

    2013-03-01

    Full Text Available Aluminum oxide (AlOx thin films were grown using aluminum acetylacetonate (Al(acac3 as a source solute by mist chemical vapor deposition (mist CVD. The AlOx thin films grown at temperatures above 400°C exhibited a breakdown field (EBD over 6 MV/cm and a dielectric constant (κ over 6. It is suggested that residual OH bonding in the AlOx thin films grown at temperatures below 375°C caused degradation of the breakdown field (EBD. With FC type mist CVD, the reaction proceeded efficiently (Ea = 22–24 kJ/mol because the solvent, especially H2O, worked as a stronger oxygen source. The AlOx film could be grown at 450°C with a high deposition rate (23 nm/min and smooth surface (RMS = 1.5 nm. Moreover, the AlOx thin films grown by mist CVD had excellent practicality as insulators because the gate leakage current (IG of the oxide thin film transistor (TFT with an IGZO/AlOx stack was suppressed below 1 pA at a gate voltage (VG of 20 V.

  5. 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.

  6. Application of Chlorine-Assisted Chemical Vapor Deposition of Diamond at Low Temperatures

    Science.gov (United States)

    Pan, Chenyu; Altemir, David A.; Margrave, John L.; Hauge, Robert H.

    1994-01-01

    Low temperature deposition of diamond has been achieved by a chlorine-assisted diamond chemical vapor deposition (CA-CVD) process. This method begins with the thermal dissociation of molecular chlorine into atomic chlorine in a resistively heated graphite furnace at temperatures between 1300 and 1500 deg. C. The atomic chlorine, upon mixing, subsequently reacts with molecular hydrogen and hydrocarbons. The rapid exchange reactions between the atomic chlorine, molecular hydrogen, and hydrocarbons give rise to the atomic hydrogen and carbon precursors required for diamond deposition. Homoepitaxial diamond growth on diamond substrates has been studied over the substrate temperature range of 100-950 C. It was found that the diamond growth rates are approximately 0.2 microns/hr in the temperature range between 102 and 300 C and that the growth rates do not decrease significantly with a decrease in substrate temperature. This is unique because the traditional diamond deposition using H2/CH4 systems usually disappears at substrate temperatures below approx. 500 deg. C. This opens up a possible route to the deposition of diamond on low-melting point materials such as aluminum and its alloys.

  7. Morphological Evolution of Vertically Standing Molybdenum Disulfide Nanosheets by Chemical Vapor Deposition.

    Science.gov (United States)

    Zhang, Song; Liu, Jiajia; Ruiz, Karla Hernandez; Tu, Rong; Yang, Meijun; Li, Qizhong; Shi, Ji; Li, Haiwen; Zhang, Lianmeng; Goto, Takashi

    2018-04-20

    In this study, we demonstrated the chemical vapor deposition (CVD) of vertically standing molybdenum disulfide (MoS₂) nanosheets, with an unconventional combination of molybdenum hexacarbonyl (Mo(CO)₆) and 1,2-ethanedithiol (C₂H₆S₂) as the novel kind of Mo and S precursors respectively. The effect of the distance between the precursor’s outlet and substrates (denoted as d ) on the growth characteristics of MoS₂, including surface morphology and nanosheet structure, was investigated. Meanwhile, the relationship between the structure characteristics of MoS₂ nanosheets and their catalytic performance for hydrogen evolution reaction (HER) was elucidated. The formation of vertically standing nanosheets was analyzed and verified by means of an extrusion growth model. The crystallinity, average length, and average depth between peak and valley ( R z) of MoS₂ nanosheets differed depending on the spatial location of the substrate. Good crystalized MoS₂ nanosheets grown at d = 5.5 cm with the largest average length of 440 nm, and the highest R z of 162 nm contributed to a better HER performance, with a respective Tafel slope and exchange current density of 138.9 mV/decade, and 22.6 μA/cm² for raw data (127.8 mV/decade and 19.3 μA/cm² for iR-corrected data).

  8. Composition and Morphology Control of Metal Dichalcogenides via Chemical Vapor Deposition for Photovoltaic and Nanoelectronic Applications

    Science.gov (United States)

    Samad, Leith L. J.

    The body of work reviewed here encompasses a variety of metal dichalcogenides all synthesized using chemical vapor deposition (CVD) for solar and electronics applications. The first reported phase-pure CVD synthesis of iron pyrite thin films is presented with detailed structural and electrochemical analysis. The phase-pure thin film and improved crystal growth on a metallic backing material represents one of the best options for potential solar applications using iron pyrite. Large tin-sulfur-selenide solid solution plates with tunable bandgaps were also synthesized via CVD as single-crystals with a thin film geometry. Solid solution tin-sulfur-selenide plates were demonstrated to be a new material for solar cells with the first observed solar conversion efficiencies up to 3.1%. Finally, a low temperature molybdenum disulfide vertical heterostructure CVD synthesis with layered controlled growth was achieved with preferential growth enabled by Van der Waals epitaxy. Through recognition of additional reaction parameters, a fully regulated CVD synthesis enabled the controlled growth of 1-6 molybdenum disulfide monolayers for nanoelectronic applications. The improvements in synthesis and materials presented here were all enabled by the control afforded by CVD such that advances in phase purity, growth, and composition control of several metal dichalcogenides were achieved. Further work will be able to take full advantage of these advances for future solar and electronics technologies.

  9. 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

  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. Semiclassical methods in chemical reaction dynamics

    International Nuclear Information System (INIS)

    Keshavamurthy, S.

    1994-12-01

    Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems

  12. Semiclassical methods in chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Keshavamurthy, Srihari [Univ. of California, Berkeley, CA (United States)

    1994-12-01

    Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems.

  13. Plasma-enhanced chemical vapor deposition for YBCO film fabrication of superconducting fault-current limiter

    Energy Technology Data Exchange (ETDEWEB)

    Jun, Byung Hyuk; Kim, Chan Joong

    2006-05-15

    Since the high-temperature superconductor of oxide type was founded, many researches and efforts have been performed for finding its application field. The YBCO superconducting film fabricated on economic metal substrate with uniform critical current density is considered as superconducting fault-current limiter (SFCL). There are physical and chemical processes to fabricate superconductor film, and it is understood that the chemical methods are more economic to deposit large area. Among them, chemical vapor deposition (CVD) is a promising deposition method in obtaining film uniformity. To solve the problems due to the high deposition temperature of thermal CVD, plasma-enhanced chemical vapor deposition (PECVD) is suggested. This report describes the principle and fabrication trend of SFCL, example of YBCO film deposition by PECVD method, and principle of plasma deposition.

  14. Low-pressure chemical vapor deposition as a tool for deposition of thin film battery materials

    NARCIS (Netherlands)

    Oudenhoven, J.F.M.; Dongen, van T.; Niessen, R.A.H.; Croon, de M.H.J.M.; Notten, P.H.L.

    2009-01-01

    Low Pressure Chemical Vapor Deposition was utilized for the deposition of LiCoO2 cathode materials for all-solid-state thin-film micro-batteries. To obtain insight in the deposition process, the most important process parameters were optimized for the deposition of crystalline electrode films on

  15. VAPOR SAMPLING DEVICE FOR INTERFACE WITH MICROTOX ASSAY FOR SCREENING TOXIC INDUSTRIAL CHEMICALS

    Science.gov (United States)

    A time-integrated sampling system interfaced with a toxicity-based assay is reported for monitoring volatile toxic industrial chemicals (TICs). Semipermeable membrane devices (SPMDs) using dimethyl sulfoxide (DMSO) as the fill solvent accumulated each of 17 TICs from the vapor...

  16. 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

  17. Metal–organic covalent network chemical vapor deposition for gas separation

    NARCIS (Netherlands)

    Boscher, N.D.; Wang, M.; Perrotta, A.; Heinze, K.; Creatore, A.; Gleason, K.K.

    2016-01-01

    The chemical vapor deposition (CVD) polymerization of metalloporphyrin building units is demonstrated to provide an easily up-scalable one-step method toward the deposition of a new class of dense and defect-free metal–organic covalent network (MOCN) layers. The resulting hyper-thin and flexible

  18. Controllable chemical vapor deposition of large area uniform nanocrystalline graphene directly on silicon dioxide

    DEFF Research Database (Denmark)

    Sun, Jie; Lindvall, Niclas; Cole, Matthew T.

    2012-01-01

    Metal-catalyst-free chemical vapor deposition (CVD) of large area uniform nanocrystalline graphene on oxidized silicon substrates is demonstrated. The material grows slowly, allowing for thickness control down to monolayer graphene. The as-grown thin films are continuous with no observable pinholes...

  19. Layer-dependent supercapacitance of graphene films grown by chemical vapor deposition on nickel foam

    KAUST Repository

    Chen, Wei; Fan, Zhongli; Zeng, Gaofeng; Lai, Zhiping

    2013-01-01

    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

  20. Plasma-enhanced chemical vapor deposition of aluminum oxide using ultrashort precursor injection pulses

    NARCIS (Netherlands)

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

  1. 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

  2. Plasma enhanced chemical vapor deposition silicon oxynitride optimized for application in integrated optics

    NARCIS (Netherlands)

    Worhoff, Kerstin; Driessen, A.; Lambeck, Paul; Hilderink, L.T.H.; Linders, Petrus W.C.; Popma, T.J.A.

    1999-01-01

    Silicon Oxynitride layers are grown from SiH4/N2, NH3 and N2O by Plasma Enhanced Chemical Vapor Deposition. The process is optimized with respect to deposition of layers with excellent uniformity in the layer thickness, high homogeneity of the refractive index and good reproducibility of the layer

  3. Influence of the catalyst type on the growth of carbon nanotubes via methane chemical vapor deposition

    NARCIS (Netherlands)

    Jodin, Lucie; Dupuis, Anne-Claire; Rouvière, Emmanuelle; Reiss, Peter

    2006-01-01

    The preparation of the catalyst is one of the key parameters which governs the quality of carbon nanotubes (CNTs) grown by catalyzed chemical vapor deposition (CVD). We investigated the influence of three different procedures of catalyst preparation on the type and diameter of CNTs formed under

  4. 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.

  5. 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.

  6. A kinetic and equilibrium analysis of silicon carbide chemical vapor deposition on monofilaments

    Science.gov (United States)

    Gokoglu, S. A.; Kuczmarski, M. A.

    1993-01-01

    Chemical kinetics of atmospheric pressure silicon carbide (SiC) chemical vapor deposition (CVD) from dilute silane and propane source gases in hydrogen is numerically analyzed in a cylindrical upflow reactor designed for CVD on monofilaments. The chemical composition of the SiC deposit is assessed both from the calculated total fluxes of carbon and silicon and from chemical equilibrium considerations for the prevailing temperatures and species concentrations at and along the filament surface. The effects of gas and surface chemistry on the evolution of major gas phase species are considered in the analysis.

  7. Mechanisms controlling temperature dependent mechanical and electrical behavior of SiH4 reduced chemically vapor deposited W

    International Nuclear Information System (INIS)

    Joshi, R.V.; Prasad, V.; Krusin-Elbaum, L.; Yu, M.; Norcott, M.

    1990-01-01

    The effects of deposition temperature on growth, composition, structure, adhesion properties, stress, and resistivity of chemically vapor deposited W deposited purely by SiH 4 reduction of WF 6 are discussed. At lower deposition temperatures, due to incomplete Si reduction reaction, a small amount of Si is incorporated in the film. This elemental Si in W is responsible for the observed high stresses and high resistivities over a wide temperature range. With the increase in the deposition temperature, the conversion of incorporated Si as well as the initial Si reduction are taking place, stimulating increased grain growth and thereby relieving stress and reducing resistivity. The optimum values for stress and resistivity are achieved around 500 degree C, as Si content is at its minimum. At higher temperatures the reaction between residual Si and W, is the prime cause of resistivity increase

  8. Effect of chemical reaction on unsteady MHD free convective two ...

    African Journals Online (AJOL)

    The effect of flow parameters on the coefficient of skin friction, Nusselt number and Sherwood number are also tabulated and discussed appropriately. It was observed that the increase in chemical reaction coefficient/parameter suppresses both velocity and concentration profiles. Keywords: Chemical Reaction, MHD, ...

  9. 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.

  10. Reaction of LiD with water vapor: thermogravimetric and scanning electron microscopy studies

    International Nuclear Information System (INIS)

    Balooch, M; Dinh, L N; LeMay, J D

    2000-01-01

    The kinetics of hydroxide film growth on LiD have been studied by the thermogravimetric method in nitrogen saturated with water vapor and by scanning electron microscopy (SEM) of samples that have been exposed to air with 50% relative humidity. The reaction probability is estimated to be 4 x 10 -7 for LiD exposed to ambient air with 50% relative humidity, suggesting that the diffusion through the hydroxide film is not the limiting step on the overall process at high moisture levels. The rate of growth is drastically reduced when the temperature is increased to 60 C

  11. Ballistic transport in graphene grown by chemical vapor deposition

    International Nuclear Information System (INIS)

    Calado, V. E.; Goswami, S.; Xu, Q.; Vandersypen, L. M. K.; Zhu, Shou-En; Janssen, G. C. A. M.; Watanabe, K.; Taniguchi, T.

    2014-01-01

    In this letter, we report the observation of ballistic transport on micron length scales in graphene synthesised by chemical vapour deposition (CVD). Transport measurements were done on Hall bar geometries in a liquid He cryostat. Using non-local measurements, we show that electrons can be ballistically directed by a magnetic field (transverse magnetic focussing) over length scales of ∼1 μm. Comparison with atomic force microscope measurements suggests a correlation between the absence of wrinkles and the presence of ballistic transport in CVD graphene

  12. Ballistic transport in graphene grown by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Calado, V. E.; Goswami, S.; Xu, Q.; Vandersypen, L. M. K., E-mail: l.m.k.vandersypen@tudelft.nl [Kavli Institute of Nanoscience, Delft University of Technology, 2600 GA Delft (Netherlands); Zhu, Shou-En; Janssen, G. C. A. M. [Micro and Nano Engineering Laboratory, Precision and Microsystems Engineering, Delft University of Technology, 2628 CD Delft (Netherlands); Watanabe, K.; Taniguchi, T. [Advanced Materials Laboratory, National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044 (Japan)

    2014-01-13

    In this letter, we report the observation of ballistic transport on micron length scales in graphene synthesised by chemical vapour deposition (CVD). Transport measurements were done on Hall bar geometries in a liquid He cryostat. Using non-local measurements, we show that electrons can be ballistically directed by a magnetic field (transverse magnetic focussing) over length scales of ∼1 μm. Comparison with atomic force microscope measurements suggests a correlation between the absence of wrinkles and the presence of ballistic transport in CVD graphene.

  13. Reactions of modulated molecular beams with pyrolytic graphite IV. Water vapor

    International Nuclear Information System (INIS)

    Olander, D.R.; Acharya, T.R.; Ullman, A.Z.

    1977-01-01

    The reaction of water vapor with the prism plane face of anneal pyrolytic graphite was investigated by modulated molecular beam--mass spectrometry methods. The equivalent water vapor pressure of the beam was approx.2 x 10 -5 Torr and the graphite temperature was varied from 300 to 2500 0 K. The mechanism was deduced from three types of experiments: isotope exchange utilizing modulated H 2 O and steady D 2 O beams; measurements of the phase difference between H 2 O and neon reflected from the surface from a mixed primary beam of these species; and reaction of a modulated H 2 O beam to produce CO and H 2 . Based upon the isotope exchange experiments chemisorption of water on graphite was found to be dissociative and reversible. Incident water molecules chemisorbed with a sticking probability of 0.15 +- 0.02 to form the complexes C--OH and C--H. Recombination of the surface complexes reverses the adsorption step and is responsible for the isotope exchange properties of the graphite surface. This process is unactivated. Reaction to produce CO and H 2 also results from collisions of the primary surface complexes, but this step has an activation energy of 170 kJ/mole. This reaction yields bound complexes tentatively identified as C--O and H--C--H, which then decompose to produce the stable reaction products. All of the above steps exhibit characteristic times on the order of milliseconds, and are therefore detectable by the modulated beam method. All surface intermediates are strongly affected by solution and diffusion in the bulk of the solid

  14. Versatile Dual Photoresponsive System for Precise Control of Chemical Reactions.

    Science.gov (United States)

    Xu, Can; Bing, Wei; Wang, Faming; Ren, Jinsong; Qu, Xiaogang

    2017-08-22

    A versatile method for photoregulation of chemical reactions was developed through a combination of near-infrared (NIR) and ultraviolet (UV) light sensitive materials. This regulatory effect was achieved through photoresponsive modulation of reaction temperature and pH values, two prominent factors influencing reaction kinetics. Photothermal nanomaterial graphene oxide (GO) and photobase reagent malachite green carbinol base (MGCB) were selected for temperature and pH regulation, respectively. Using nanocatalyst- and enzyme-mediated chemical reactions as model systems, we demonstrated the feasibility and high efficiency of this method. In addition, a photoresponsive, multifunctional "Band-aid"-like hydrogel platform was presented for programmable wound healing. Overall, this simple, efficient, and reversible system was found to be effective for controlling a wide variety of chemical reactions. Our work may provide a method for remote and sustainable control over chemical reactions for industrial and biomedical applications.

  15. 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.

  16. Droplet heat transfer and chemical reactions during direct containment heating

    International Nuclear Information System (INIS)

    Baker, L. Jr.

    1986-01-01

    A simplified model of heat transfer and chemical reaction has been adapted to evaluate the expected behavior of droplets containing unreacted Zircaloy and stainless steel moving through the containment atmosphere during postulated accidents involving direct containment heating. The model includes internal and external diffusive resistances to reaction. The results indicate that reactions will be incomplete for many conditions characteristic of direct containment heating sequences

  17. Chemical boundary layers in CVD II. Reversible reactions

    NARCIS (Netherlands)

    Croon, de M.H.J.M.; Giling, L.J.

    1990-01-01

    In addition to irreversible reactions, which were treated in part I, reversible reactions in the gas phase have beenstudied using the concept of the chemical boundary layer. The analysis is given for the situations in which either the forwardor the back reaction is dominant. Two conceptual models

  18. Chemical changes in groundwater and their reaction rates

    International Nuclear Information System (INIS)

    Talma, A.S.

    1981-01-01

    The evolution of the major ion concentrations of groundwater (Na, K, Ca, Mg, HCO 3 , SO 4 , Cl and NO 3 ) can be described as the consequence of a number of competing chemical reactions. With the aid of the naturally occuring radioactive and stable isotopes some of these reactions can be separated, identified and followed in space and time. In some field studies, especialy of artesian water, the rates of reactions can be estimated. A number of processes observed in South African sandstones aquifers are discussed and the variable reaction rates demonstrated. Reactions that can be identified include carbonate solution, chemical weathering, salt leaching, cation exchange and redox processes

  19. SiC nanofibers grown by high power microwave plasma chemical vapor deposition

    International Nuclear Information System (INIS)

    Honda, Shin-ichi; Baek, Yang-Gyu; Ikuno, Takashi; Kohara, Hidekazu; Katayama, Mitsuhiro; Oura, Kenjiro; Hirao, Takashi

    2003-01-01

    Silicon carbide (SiC) nanofibers have been synthesized on Si substrates covered by Ni thin films using high power microwave chemical vapor deposition (CVD). Characterization using transmission electron microscopy (TEM) combined with electron energy-dispersive X-ray spectroscopy (EDX) revealed that the resultant fibrous nanostructures were assigned to β-SiC with high crystallinity. The formation of SiC nanofibers can be explained by the vapor liquid solid (VLS) mechanism in which precipitation of SiC occurs from the supersaturated Ni nanoparticle containing Si and C

  20. Relationship between the evaporation rate and vapor pressure of moderately and highly volatile chemicals.

    Science.gov (United States)

    van Wesenbeeck, Ian; Driver, Jeffrey; Ross, John

    2008-04-01

    Volatilization of chemicals can be an important form of dissipation in the environment. Rates of evaporative losses from plant and soil surfaces are useful for estimating the potential for food-related dietary residues and operator and bystander exposure, and can be used as source functions for screening models that predict off-site movement of volatile materials. A regression of evaporation on vapor pressure from three datasets containing 82 pesticidal active ingredients and co-formulants, ranging in vapor pressure from 0.0001 to >30,000 Pa was developed for this purpose with a regression correlation coefficient of 0.98.

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

    International Nuclear Information System (INIS)

    Ndiege, Nicholas; Subramanian, Vaidyanathan; Shannon, Mark A.; Masel, Richard I.

    2008-01-01

    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 μm 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 2 H 5 ) 5 ) vapor on the deposition surface

  2. Alcohol vapor sensing by cadmium-doped zinc oxide thick films based chemical sensor

    Science.gov (United States)

    Zargar, R. A.; Arora, M.; Chackrabarti, S.; Ahmad, S.; Kumar, J.; Hafiz, A. K.

    2016-04-01

    Cadmium-doped zinc oxide nanoparticles were derived by simple chemical co-precipitation route using zinc acetate dihydrate and cadmium acetate dihydrate as precursor materials. The thick films were casted from chemical co-precipitation route prepared nanoparticles by economic facile screen printing method. The structural, morphological, optical and electrical properties of the film were characterized relevant to alcohol vapor sensing application by powder XRD, SEM, UV-VIS and DC conductivity techniques. The response and sensitivity of alcohol (ethanol) vapor sensor are obtained from the recovery curves at optimum working temperature range from 20∘C to 50∘C. The result shows that maximum sensitivity of the sensor is observed at 25∘C operating temperature. On varying alcohol vapor concentration, minor variation in resistance has been observed. The sensing mechanism of sensor has been described in terms of physical adsorption and chemical absorption of alcohol vapors on cadmium-doped zinc oxide film surface and inside film lattice network through weak hydrogen bonding, respectively.

  3. A quantitative infrared spectral library of vapor phase chemicals: applications to environmental monitoring and homeland defense

    Science.gov (United States)

    Sharpe, Steven W.; Johnson, Timothy J.; Sams, Robert L.

    2004-12-01

    The utility of infrared spectroscopy for monitoring and early warning of accidental or deliberate chemical releases to the atmosphere is well documented. Regardless of the monitoring technique (open-path or extractive) or weather the spectrometer is passive or active (Fourier transform or lidar) a high quality, quantitative reference library is essential for meaningful interpretation of the data. Pacific Northwest National Laboratory through the support of the Department of Energy has been building a library of pure, vapor phase chemical species for the last 4 years. This infrared spectral library currently contains over 300 chemicals and is expected to grow to over 400 chemicals before completion. The library spectra are based on a statistical fit to many spectra at different concentrations, allowing for rigorous error analysis. The contents of the library are focused on atmospheric pollutants, naturally occurring chemicals, toxic industrial chemicals and chemicals specifically designed to do damage. Applications, limitations and technical details of the spectral library will be discussed.

  4. 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.

  5. Application of laser diagnostics to sodium-water chemical reaction field

    International Nuclear Information System (INIS)

    Deguchi, Yoshihiro; Tamura, Kenta; Muranaka, Ryota; Kusano, Koji; Kikuchi, Shin; Kurihara, Akikazu

    2013-01-01

    In a sodium-cooled fast reactor (SFR), liquid sodium is used as a heat transfer fluid because of its excellent heat transport capability. On the other hand, it has strong chemical reactivity with water vapor. One of the design basis accidents of the SFR is the water leakage into the liquid sodium flow by a breach of heat transfer tubes in a steam generator. Therefore the study on sodium-water chemical reactions is of paramount importance for safety reasons. This study aims to clarify the sodium-water reaction mechanisms using laser diagnostics. The sodium-water counter-flow reactions were measured using laser diagnostics such as laser induced fluorescence, CARS, Raman scattering and photo-fragmentation. The measurement results show that the sodium-water reaction proceeds mainly by the reaction Na + H 2 O → NaOH + H and the main product is NaOH in this reaction. Its forward and backward reaction rates tend to balance with each other and the whole reaction rate reduces as temperature increases. (author)

  6. FACILITATED CHEMICAL SYNTHESIS UNDER ALTERNATE REACTION CONDITIONS

    Science.gov (United States)

    The chemical research in the late 1990's witnessed a paradigm shift towards "environmentally-friendly chemistry" more popularly known as "green chemistry" due to the increasing environmental concerns and legislative requirements to curb the release of chemical waste into the atmo...

  7. Thermo effect of chemical reaction in irreversible electrochemical systems

    International Nuclear Information System (INIS)

    Tran Vinh Quy; Nguyen Tang

    1989-01-01

    From first law of thermodynamics the expressions of statistical calculation of 'Fundamental' and 'Thermo-chemical' thermal effects are obtained. Besides, method of calculation of thermal effect of chemical reactions in non-equilibrium electro-chemical systems is accurately discussed. (author). 7 refs

  8. Nonequilibrium thermodynamics and a fluctuation theorem for individual reaction steps in a chemical reaction network

    International Nuclear Information System (INIS)

    Pal, Krishnendu; Das, Biswajit; Banerjee, Kinshuk; Gangopadhyay, Gautam

    2015-01-01

    We have introduced an approach to nonequilibrium thermodynamics of an open chemical reaction network in terms of the propensities of the individual elementary reactions and the corresponding reverse reactions. The method is a microscopic formulation of the dissipation function in terms of the relative entropy or Kullback-Leibler distance which is based on the analogy of phase space trajectory with the path of elementary reactions in a network of chemical process. We have introduced here a fluctuation theorem valid for each opposite pair of elementary reactions which is useful in determining the contribution of each sub-reaction on the nonequilibrium thermodynamics of overall reaction. The methodology is applied to an oligomeric enzyme kinetics at a chemiostatic condition that leads the reaction to a nonequilibrium steady state for which we have estimated how each step of the reaction is energy driven or entropy driven to contribute to the overall reaction. (paper)

  9. Chemical vapor deposition of aluminide coatings on iron, nickel and superalloys

    International Nuclear Information System (INIS)

    John, John T.; De, P.K.; Dubey, Vivekanand; Srinivasa, Raman

    2009-08-01

    Aluminide coatings are a class of intermetallic coatings applied on nickel and cobalt base superalloys and steels to protect them from different forms of environmental degradation at high temperatures. In this report a CVD system that can produce the aluminide coatings on iron, nickel and nickel base alloys has been described and the result of chemical vapor deposition of aluminide coatings on iron specimens, their characterization, and property evaluation have been presented. The CVD system consists of an AlCl 3 bath, a stainless steel retort as a hot-wall reacto, cold traps and vacuum system. Aluminium chloride vapor was carried in a stream of hydrogen gas at a flow rate of 150 SCCM (standard cubic centimeter per minute) into the CVD reactor maintained in the temperature range of 1173 - 1373 K and at a pressure of 1.33 kPa (10 Torr). Aluminum deposition takes place from aluminium subchlorides produced by reaction between AlCl 3 and pure aluminum kept in the CVD reactor. The aluminum diffuses into the iron samples and iron aluminide phases are formed at the surface. The coatings were shining bright and showed good adherence to the substrate. The coatings consisted of FeAl phase over a wide range of experimental conditions. The growth kinetics of the coating followed a parabolic rate law and the mean activation energy was 212 ±16 kJ/mol. Optical microscopic studies on the transverse section of the coating showed that the aluminide coating on iron consisted of two layers. The top layer had a thickness in the range of 20-50 μm, and the under layer had thickness ranging from 35 to 250 μm depending on coating temperature in two hours. The thickness of the aluminide layer increased with coating duration and temperature. Electron microprobe studies (EPMA) showed that the aluminum concentration decreased steadily as distance from the surface increased. TEM studies showed that the outer most layer had a B2 order (of the FeAl phase), which extended even into the under

  10. 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.

  11. 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.

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

    Science.gov (United States)

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

    2015-01-01

    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. PMID:27325906

  13. Acoustic wave propagation in fluids with coupled chemical reactions

    International Nuclear Information System (INIS)

    Margulies, T.S.; Schwarz, W.H.

    1984-08-01

    This investigation presents a hydroacoustic theory which accounts for sound absorption and dispersion in a multicomponent mixture of reacting fluids (assuming a set of first-order acoustic equations without diffusion) such that several coupled reactions can occur simultaneously. General results are obtained in the form of a biquadratic characteristic equation (called the Kirchhoff-Langevin equation) for the complex propagation variable chi = - (α + iω/c) in which α is the attenuation coefficient, c is the phase speed of the progressive wave and ω is the angular frequency. Computer simulations of sound absorption spectra have been made for three different chemical systems, each comprised of two-step chemical reactions using physico-chemical data available in the literature. The chemical systems studied include: (1) water-dioxane, (2) aqueous solutions of glycine and (3) cobalt polyphosphate mixtures. Explicit comparisons are made between the exact biquadratic characteristic solution and the approximate equation (sometimes referred to as a Debye equation) previously applied to interpret the experimental data for the chemical reaction contribution to the absorption versus frequency. The relative chemical reaction and classical viscothermal contributions to the sound absorption are also presented. Several discrepancies that can arise when estimating thermodynamic data (chemical reaction heats or volume changes) for multistep chemical reaction systems when making dilute solution or constant density assumptions are discussed

  14. Stretchable Electronic Sensors of Nanocomposite Network Films for Ultrasensitive Chemical Vapor Sensing.

    Science.gov (United States)

    Yan, Hong; Zhong, Mengjuan; Lv, Ze; Wan, Pengbo

    2017-11-01

    A stretchable, transparent, and body-attachable chemical sensor is assembled from the stretchable nanocomposite network film for ultrasensitive chemical vapor sensing. The stretchable nanocomposite network film is fabricated by in situ preparation of polyaniline/MoS 2 (PANI/MoS 2 ) nanocomposite in MoS 2 suspension and simultaneously nanocomposite deposition onto prestrain elastomeric polydimethylsiloxane substrate. The assembled stretchable electronic sensor demonstrates ultrasensitive sensing performance as low as 50 ppb, robust sensing stability, and reliable stretchability for high-performance chemical vapor sensing. The ultrasensitive sensing performance of the stretchable electronic sensors could be ascribed to the synergistic sensing advantages of MoS 2 and PANI, higher specific surface area, the reliable sensing channels of interconnected network, and the effectively exposed sensing materials. It is expected to hold great promise for assembling various flexible stretchable chemical vapor sensors with ultrasensitive sensing performance, superior sensing stability, reliable stretchability, and robust portability to be potentially integrated into wearable electronics for real-time monitoring of environment safety and human healthcare. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    International Nuclear Information System (INIS)

    Zhao, Yuping; Li, Chengchen; Chen, Mingming; Yu, Xiao; Chang, Yunwei; Chen, Anqi; Zhu, Hai; Tang, Zikang

    2016-01-01

    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.

  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. Investigation of Evaluation method of chemical runaway reaction

    International Nuclear Information System (INIS)

    Sato, Yoshihiko; Sasaya, Shinji; Kurakata, Koichiro; Nojiri, Ichiro

    2002-02-01

    Safety study 'Study of evaluation of abnormal occurrence for chemical substances in the nuclear fuel facilities' will be carried out from 2001 to 2005. In this study, the prediction of thermal hazards of chemical substances will be investigated and prepared. The hazard prediction method of chemical substances will be constructed from these results. Therefore, the hazard prediction methods applied in the chemical engineering in which the chemical substances with the hazard of fire and explosion were often treated were investigated. CHETAH (The ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation) developed by ASTM (American Society for Testing and Materials) and TSS (Thermal Safety Software) developed by CISP (ChemInform St. Petersburg) were introduced and the fire and explosion hazards of chemical substances and reactions in the reprocessing process were evaluated. From these evaluated results, CHETAH could almost estimate the heat of reaction at 10% accuracy. It was supposed that CHETAH was useful as a screening for the hazards of fire and explosion of the new chemical substances and so on. TSS could calculate the reaction rate and the reaction behavior from the data measured by the various calorimeters rapidly. It was supposed that TSS was useful as an evaluation method for the hazards of fire and explosion of the new chemical reactions and so on. (author)

  18. Concise and Efficient Fluorescent Probe via an Intromolecular Charge Transfer for the Chemical Warfare Agent Mimic Diethylchlorophosphate Vapor Detection.

    Science.gov (United States)

    Yao, Junjun; Fu, Yanyan; Xu, Wei; Fan, Tianchi; Gao, Yixun; He, Qingguo; Zhu, Defeng; Cao, Huimin; Cheng, Jiangong

    2016-02-16

    Sarin, used as chemical warfare agents (CWAs) for terrorist attacks, can induce a number of virulent effects. Therefore, countermeasures which could realize robust and convenient detection of sarin are in exigent need. A concise charge-transfer colorimetric and fluorescent probe (4-(6-(tert-butyl)pyridine-2-yl)-N,N-diphenylaniline, TBPY-TPA) that could be capable of real-time and on-site monitoring of DCP vapor was reported in this contribution. Upon contact with DCP, the emission band red-shifted from 410 to 522 nm upon exposure to DCP vapor. And the quenching rate of TBPY-TPA reached up to 98% within 25 s. Chemical substances such as acetic acid (HAc), dimethyl methylphosphonate (DMMP), pinacolyl methylphosphonate (PAMP), and triethyl phosphate (TEP) do not interfere with the detection. A detection limit for DCP down to 2.6 ppb level is remarkably achieved which is below the Immediately Dangerous to Life or Health concentration. NMR data suggested that a transformation of the pyridine group into pyridinium salt via a cascade reaction is responsible for the sensing process which induced the dramatic fluorescent red shift. All of these data suggest TBPY-TPA is a promising fluorescent sensor for a rapid, simple, and low-cost method for DCP detection, which could be easy to prepare as a portable chemosensor kit for its practical application in real-time and on-site monitoring.

  19. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Deshmukh, Shivaraj D.; Tsori, Yoav, E-mail: tsori@bgu.ac.il [Department of Chemical Engineering, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel)

    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.

  1. 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.

  2. Transparent conductive zinc-oxide-based films grown at low temperature by mist chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Shirahata, Takahiro [New Energy and Environmental Business Division, Toshiba Mitsubishi-Electric Industrial Systems Corporation, Kobe International Business Center (KIBC) 509, 5-5-2 Minatojima-Minami, Chuo-Ku, Kobe 650-0047 (Japan); Kawaharamura, Toshiyuki [Research Institute, Kochi University of Technology, Kami, Kochi 780-8502 (Japan); School of Systems Engineering, Kochi University of Technology, Kami, Kochi 780-8502 (Japan); Fujita, Shizuo, E-mail: fujitasz@kuee.kyoto-u.ac.jp [Photonics and Electronics Science and Engineering Center, Kyoto University, Katsura, Nishikyo-ku, Kyoto 615-8520 (Japan); Orita, Hiroyuki [New Energy and Environmental Business Division, Toshiba Mitsubishi-Electric Industrial Systems Corporation, Kobe International Business Center (KIBC) 509, 5-5-2 Minatojima-Minami, Chuo-Ku, Kobe 650-0047 (Japan)

    2015-12-31

    Atmospheric pressure mist chemical vapor deposition (Mist–CVD) systems have been developed to grow zinc-oxide-based (ZnO-based) transparent conductive oxide (TCO) films. Low-resistive aluminum-doped ZnO (AZO) TCOs, showing resistivity of the order on 10{sup −4} Ωcm, previously were grown using a safe source material zinc acetate [Zn(ac){sub 2}], at a growth temperature as high as 500 °C. To grow superior TCOs at lower temperatures, we proposed the addition of NH{sub 3} to accelerate the reaction of acetylacetonate compounds. As the result, we could grow gallium-doped ZnO (GZO) TCOs with a resistivity of 2.7 × 10{sup −3} Ω cm and transmittance higher than 90% at 300 °C by using zinc acetylacetonate [Zn(acac){sub 2}] as the Zn source. To grow boron-doped ZnO (BZO) TCOs at a lower growth temperature of 200 °C, we used boron doping along with a toluene solution of diethylzinc (DEZ), that maintained high reactivity without being flammable. These BZO TCOs showed a resistivity of 1.5 × 10{sup −3} Ω cm and transmittance higher than 90%, despite the use of a non-vacuum-based open-air technology. - Highlights: • Introduction of Mist–CVD as a non-vacuum-based, safe, and cost-effective growth technology • Process evolution of the growth technology to lower the growth temperature. • Achievement of low resistive ZnO films at 200oC.

  3. Transparent conductive zinc-oxide-based films grown at low temperature by mist chemical vapor deposition

    International Nuclear Information System (INIS)

    Shirahata, Takahiro; Kawaharamura, Toshiyuki; Fujita, Shizuo; Orita, Hiroyuki

    2015-01-01

    Atmospheric pressure mist chemical vapor deposition (Mist–CVD) systems have been developed to grow zinc-oxide-based (ZnO-based) transparent conductive oxide (TCO) films. Low-resistive aluminum-doped ZnO (AZO) TCOs, showing resistivity of the order on 10"−"4 Ωcm, previously were grown using a safe source material zinc acetate [Zn(ac)_2], at a growth temperature as high as 500 °C. To grow superior TCOs at lower temperatures, we proposed the addition of NH_3 to accelerate the reaction of acetylacetonate compounds. As the result, we could grow gallium-doped ZnO (GZO) TCOs with a resistivity of 2.7 × 10"−"3 Ω cm and transmittance higher than 90% at 300 °C by using zinc acetylacetonate [Zn(acac)_2] as the Zn source. To grow boron-doped ZnO (BZO) TCOs at a lower growth temperature of 200 °C, we used boron doping along with a toluene solution of diethylzinc (DEZ), that maintained high reactivity without being flammable. These BZO TCOs showed a resistivity of 1.5 × 10"−"3 Ω cm and transmittance higher than 90%, despite the use of a non-vacuum-based open-air technology. - Highlights: • Introduction of Mist–CVD as a non-vacuum-based, safe, and cost-effective growth technology • Process evolution of the growth technology to lower the growth temperature. • Achievement of low resistive ZnO films at 200oC.

  4. Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition

    Science.gov (United States)

    Cardelino, B. H.; Moore, C. E.; Cardelino, C. A.; Frazier, D. O.; Backmann, K. J.

    2000-01-01

    The structural. electronic and therinochemical properties of indium compounds which are of interest in halide transport and organometallic chemical vapor deposition processes have been studied by ab initio and statistical mechanics methods. The compounds reported include: indium halides and hydrides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In2, In3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H2, In(CH3)2, In(CH3)2H]; dimethyl-indium dimer [In2(CH3)4], trimethyl-indium [In(CH3)3]; dehydrogenated methyl, dimethyl and trimethylindium [In(CH3)2CH2, In(CH3)CH2, In(CH2)], trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)3In:NH3, (CH3)3In:N(CH3)3, (CH3)3In:N(H2)N(H2)]; dimethylamino-indium and methylimino-indium [In(CH3)2(NH2), In(CH3)(NH)]; indium nitride and indium nitride dimer (InN, In2N2), indium phosphide, arsenide and antimonide ([InP, InAs, InSb). The predicted electronic properties are based on density functional theory calculations; the calculated thermodynamic properties are reported following the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000 K) have been analyzed for groups of competing simultaneous reactions.

  5. Formal balancing of chemical reaction networks

    NARCIS (Netherlands)

    van der Schaft, Abraham; Rao, S.; Jayawardhana, B.

    2016-01-01

    In this paper we recall and extend the main results of Van der Schaft, Rao, Jayawardhana (2015) concerning the use of Kirchhoff’s Matrix Tree theorem in the explicit characterization of complex-balanced reaction networks and the notion of formal balancing. The notion of formal balancing corresponds

  6. Simulation of chemical reactions using fractional derivatives

    International Nuclear Information System (INIS)

    Zabadal, J.; Vilhena, M.; Livotto, P.

    2001-01-01

    In this work a new approach to solve time-dependant Schroedinger equation for molecular systems is proposed. The method employs functional derivatives to describe the time evolution of the wave functions in reactive systems, in order to establish the mechanisms and products of the reaction. A numerical simulation is reported

  7. Process for the preparation of fiber-reinforced ceramic composites by chemical vapor deposition

    Science.gov (United States)

    Lackey, Jr., Walter J.; Caputo, Anthony J.

    1986-01-01

    A chemical vapor deposition (CVD) process for preparing fiber-reinforced ceramic composites. A specially designed apparatus provides a steep thermal gradient across the thickness of a fibrous preform. A flow of gaseous ceramic matrix material is directed into the fibrous preform at the cold surface. The deposition of the matrix occurs progressively from the hot surface of the fibrous preform toward the cold surface. Such deposition prevents the surface of the fibrous preform from becoming plugged. As a result thereof, the flow of reactant matrix gases into the uninfiltrated (undeposited) portion of the fibrous preform occurs throughout the deposition process. The progressive and continuous deposition of ceramic matrix within the fibrous preform provides for a significant reduction in process time over known chemical vapor deposition processes.

  8. Chemically enhanced mixed region vapor stripping of TCE-contaminated saturated peat and silty clay soils

    International Nuclear Information System (INIS)

    West, O.R.; Cameron, P.A.; Lucero, A.J.; Koran, L.J. Jr.

    1996-01-01

    The objective of this study was to conduct further testing of MRVS, chemically enhanced with calcium oxide conditioning, on field- contaminated soils collected from beneath the NASA Michoud Rinsewater Impoundment. In this study, residual soil VOC levels as a function of vapor stripping time were measured to quantify VOC removal rates. Physical and chemical soil parameters expected to affect MRVS efficiency were measures. The effects of varying the calcium oxide loadings as well as varying the vapor stripping flow rates on VOC removal were also evaluated. The results of this study will be used to determine whether acceptable removals can be achieved within reasonable treatment times, remediation costs being directly proportional to the latter. The purpose of this report is to document the experimental results of this study, as well as to address issues that were raised after completion of the previous Michoud treatability work

  9. Achieving uniform layer deposition by atmospheric-pressure plasma-enhanced chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jae-Ok [Department of Plasma Engineering, Korea Institute of Machinery & Materials (KIMM), Daejeon 305-343 (Korea, Republic of); Kang, Woo Seok, E-mail: kang@kimm.re.kr [Department of Plasma Engineering, Korea Institute of Machinery & Materials (KIMM), Daejeon 305-343 (Korea, Republic of); Department of Environment & Energy Mechanical Engineering, University of Science & Technology (UST), Daejeon 305-350 (Korea, Republic of); Hur, Min; Lee, Jin Young [Department of Plasma Engineering, Korea Institute of Machinery & Materials (KIMM), Daejeon 305-343 (Korea, Republic of); Song, Young-Hoon [Department of Plasma Engineering, Korea Institute of Machinery & Materials (KIMM), Daejeon 305-343 (Korea, Republic of); Department of Environment & Energy Mechanical Engineering, University of Science & Technology (UST), Daejeon 305-350 (Korea, Republic of)

    2015-12-31

    This work investigates the use of plasma-enhanced chemical vapor deposition under atmospheric pressure for achieving uniform layer formation. Electrical and optical measurements demonstrated that the counterbalance between oxygen and precursors maintained the homogeneous discharge mode, while creating intermediate species for layer deposition. Several steps of the deposition process of the layers, which were processed on a stationary stage, were affected by flow stream and precursor depletion. This study showed that by changing the flow streamlines using substrate stage motion uniform layer deposition under atmospheric pressure can be achieved. - Highlights: • Zirconium oxide was deposited by atmospheric-pressure plasma-enhanced chemical vapor deposition. • Homogeneous plasma was maintained by counterbalancing between discharge gas and precursors. • Several deposition steps were observed affected by the gas flow stream and precursor depletion. • Thin film layer was uniformly grown when the substrate underwent a sweeping motion.

  10. 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.

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

    KAUST Repository

    Qaisi, Ramy M.; Smith, Casey; Hussain, Muhammad Mustafa

    2014-01-01

    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.

  12. Complete long-term corrosion protection with chemical vapor deposited graphene

    DEFF Research Database (Denmark)

    Yu, Feng; Camilli, Luca; Wang, Ting

    2018-01-01

    Despite numerous reports regarding the potential of graphene for corrosion protection, examples of chemical vapor deposited (CVD) graphene-based anticorrosive coatings able to provide long-term protection (i.e. several months) of metals have so far been absent. Here, we present a polymer-graphene......Despite numerous reports regarding the potential of graphene for corrosion protection, examples of chemical vapor deposited (CVD) graphene-based anticorrosive coatings able to provide long-term protection (i.e. several months) of metals have so far been absent. Here, we present a polymer......-graphene hybrid coating, comprising two single layers of CVD graphene sandwiched by three layers of polyvinyl butyral, which provides complete corrosion protection of commercial aluminum alloys even after 120 days of exposure to simulated seawater. The essential role played by graphene in the hybrid coating...

  13. Development of Single Crystal Chemical Vapor Deposition Diamonds for Detector Applications

    International Nuclear Information System (INIS)

    Kagan, Harris; Gan, K.K.; Kass, Richard

    2009-01-01

    Diamond was studied as a possible radiation hard technology for use in future high radiation environments. With the commissioning of the LHC expected in 2009, and the LHC upgrades expected in 2013, all LHC experiments are planning for detector upgrades which require radiation hard technologies. Chemical Vapor Deposition (CVD) diamond has now been used extensively in beam conditions monitors as the innermost detectors in the highest radiation areas of BaBar, Belle and CDF and is installed in all LHC experiments. As a result, this material is now being discussed as an alternative sensor material for tracking very close to the interaction region of the super-LHC where the most extreme radiation conditions will exist. Our work addressed the further development of the new material, single-crystal Chemical Vapor Deposition diamond, towards reliable industrial production of large pieces and new geometries needed for detector applications.

  14. The development of chemically vapor deposited mullite coatings for the corrosion protection of SiC

    Energy Technology Data Exchange (ETDEWEB)

    Auger, M.; Hou, P.; Sengupta, A.; Basu, S.; Sarin, V. [Boston Univ., MA (United States)

    1998-05-01

    Crystalline mullite coatings have been chemically vapor deposited onto SiC substrates to enhance the corrosion and oxidation resistance of the substrate. Current research has been divided into three distinct areas: (1) Development of the deposition processing conditions for increased control over coating`s growth rate, microstructure, and morphology; (2) Analysis of the coating`s crystal structure and stability; (3) The corrosion resistance of the CVD mullite coating on SiC.

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

    Science.gov (United States)

    2014-06-19

    concentrations. This is the method by which species adsorb to the surface of the substrate. The movement resulting from diffusion is governed by...itself. This can be treacherous, however. The mesh is what the entire finite element method is built upon. If the movement of the backbone has... Brownian Motion Algorithm for Tow Scale Modeling of Chemical Vapor Infiltration. Computational Materials Science, 1871-1878. !178 23. Wang, C. & D

  16. Electronic and Mechanical Properties of GrapheneGermanium Interfaces Grown by Chemical Vapor Deposition

    Science.gov (United States)

    2015-10-27

    that graphene acts as a diffusion barrier to ambient contaminants, as similarly prepared bare Ge exposed to ambient conditions possesses a much...in-plane order underneath the graphene (Figure 1b,f). The stabilization of Ge terraces with half-step heights indicates that the graphene modifies the...Electronic and Mechanical Properties of Graphene −Germanium Interfaces Grown by Chemical Vapor Deposition Brian Kiraly,†,‡ Robert M. Jacobberger

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

    International Nuclear Information System (INIS)

    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

  18. Direct dry transfer of chemical vapor deposition graphene to polymeric substrates

    OpenAIRE

    Fechine, Guilhermino J. M.; Martin-Fernandez, Inigo; Yiapanis, George; de Oliveira, Ricardo V. Bof; Hu, Xiao; Yarovsky, Irene; Neto, Antonio H. Castro; Ozyilmaz, Barbaros

    2014-01-01

    We demonstrate the direct dry transfer of large area Chemical Vapor Deposition graphene to several polymers (low density polyethylene, high density polyethylene, polystyrene, polylactide acid and poly(vinylidenefluoride-co-trifluoroethylene) by means of only moderate heat and pressure, and the later mechanical peeling of the original graphene substrate. Simulations of the graphene-polymer interactions, rheological tests and graphene transfer at various experimental conditions show that contro...

  19. Chemically vapor-deposited tungsten: its high temperature strength and ductility

    International Nuclear Information System (INIS)

    Bryant, W.A.

    1977-01-01

    The high temperature tensile ductility (as measured by total elongation normal to the growth direction) of chemically vapor-deposited tungsten was found to be significantly greater than previously reported. A correlation was found between ductility and void content. However, voids were found to have essentially no effect on the high temperature strength of this material, which is considerably weaker than powder metallurgy tungsten. (Auth.)

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

    International Nuclear Information System (INIS)

    Poet, Torka S.; Timchalk, Chuck

    2006-01-01

    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

  1. 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.

  2. Nucleic Acid Templated Reactions for Chemical Biology.

    Science.gov (United States)

    Di Pisa, Margherita; Seitz, Oliver

    2017-06-21

    Nucleic acid directed bioorthogonal reactions offer the fascinating opportunity to unveil and redirect a plethora of intracellular mechanisms. Nano- to picomolar amounts of specific RNA molecules serve as templates and catalyze the selective formation of molecules that 1) exert biological effects, or 2) provide measurable signals for RNA detection. Turnover of reactants on the template is a valuable asset when concentrations of RNA templates are low. The idea is to use RNA-templated reactions to fully control the biodistribution of drugs and to push the detection limits of DNA or RNA analytes to extraordinary sensitivities. Herein we review recent and instructive examples of conditional synthesis or release of compounds for in cellulo protein interference and intracellular nucleic acid imaging. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  3. Sintering with a chemical reaction as applied to uranium monocarbide

    International Nuclear Information System (INIS)

    Accary, A.; Caillat, R.

    1960-01-01

    The present paper provides a survey of different investigations whose aim was the preparation and fabrication of uranium monocarbide for nuclear use. If a chemical reaction takes place in the sample during the sintering operation, it may be expected that the atom rearrangements involved in this reaction should favour the sintering process and thereby lower the temperature needed to yield a body of a given density. With this hypothesis in mind, the following methods have been studied: - Sintering of U-C mixtures; - Sintering of UO 2 -C mixtures; - Hot pressing of U-C mixtures; - Extrusion of U-C mixtures. To generalize our result, it could be said that a chemical reaction does not lead to high densification, if one depends on a simple contact between discrete particles. On the contrary, a chemical reaction can help sintering if, as our hot pressing experiments shows, the densification can be achieved prior to the reaction. (author) [fr

  4. Kinetics of chemical reactions initiated by hot atoms

    International Nuclear Information System (INIS)

    Firsova, L.P.

    1977-01-01

    Modern ideas about kinetics of chemical reactions of hot atoms are generalized. The main points of the phenomenological theories (''kinetic theory'' of Wolfgang-Estrup hot reactions and the theory of ''reactions integral probability'' of Porter) are given. Physico-chemical models of elastic and non-elastic collisions are considered which are used in solving Boltzmann integro-differential equations and stochastic equations in the Porter theory. The principal formulas are given describing probabilities or yields of chemical reactions, initiated with hot atoms, depending on the distribution functions of hot particles with respect to energy. Briefly described are the techniques and the results of applying the phenomenological theories for interpretation of the experimental data obtained during nuclear reactions with hot atoms, photochemical investigations, etc. 96 references are given

  5. Non-equilibrium reaction rates in chemical kinetic equations

    Science.gov (United States)

    Gorbachev, Yuriy

    2018-05-01

    Within the recently proposed asymptotic method for solving the Boltzmann equation for chemically reacting gas mixture, the chemical kinetic equations has been derived. Corresponding one-temperature non-equilibrium reaction rates are expressed in terms of specific heat capacities of the species participate in the chemical reactions, bracket integrals connected with the internal energy transfer in inelastic non-reactive collisions and energy transfer coefficients. Reactions of dissociation/recombination of homonuclear and heteronuclear diatomic molecules are considered. It is shown that all reaction rates are the complex functions of the species densities, similarly to the unimolecular reaction rates. For determining the rate coefficients it is recommended to tabulate corresponding bracket integrals, additionally to the equilibrium rate constants. Correlation of the obtained results with the irreversible thermodynamics is established.

  6. Rapid and highly efficient growth of graphene on copper by chemical vapor deposition of ethanol

    Energy Technology Data Exchange (ETDEWEB)

    Lisi, Nicola, E-mail: nicola.lisi@enea.it [ENEA, Materials Technology Unit, Surface Technology Laboratory, Casaccia Research Centre, Via Anguillarese 301, 00123 Rome (Italy); Buonocore, Francesco; Dikonimos, Theodoros; Leoni, Enrico [ENEA, Materials Technology Unit, Surface Technology Laboratory, Casaccia Research Centre, Via Anguillarese 301, 00123 Rome (Italy); Faggio, Giuliana; Messina, Giacomo [Dipartimento di Ingegneria dell' Informazione, delle Infrastrutture e dell' Energia Sostenibile (DIIES), Università “Mediterranea” di Reggio Calabria, 89122 Reggio Calabria (Italy); Morandi, Vittorio; Ortolani, Luca [CNR-IMM Bologna, Via Gobetti 101, 40129 Bologna (Italy); Capasso, Andrea [ENEA, Materials Technology Unit, Surface Technology Laboratory, Casaccia Research Centre, Via Anguillarese 301, 00123 Rome (Italy)

    2014-11-28

    The growth of graphene by chemical vapor deposition on metal foils is a promising technique to deliver large-area films with high electron mobility. Nowadays, the chemical vapor deposition of hydrocarbons on copper is the most investigated synthesis method, although many other carbon precursors and metal substrates are used too. Among these, ethanol is a safe and inexpensive precursor that seems to offer favorable synthesis kinetics. We explored the growth of graphene on copper from ethanol, focusing on processes of short duration (up to one min). We investigated the produced films by electron microscopy, Raman and X-ray photoemission spectroscopy. A graphene film with high crystalline quality was found to cover the entire copper catalyst substrate in just 20 s, making ethanol appear as a more efficient carbon feedstock than methane and other commonly used precursors. - Highlights: • Graphene films were grown by fast chemical vapor deposition of ethanol on copper. • High-temperature/short-time growth produced highly crystalline graphene. • The copper substrate was entirely covered by a graphene film in just 20 s. • Addition of H{sub 2} had a negligible effect on the crystalline quality.

  7. A chemical reaction in the movie The Ten Commandments

    Directory of Open Access Journals (Sweden)

    López Pérez, José Pedro;

    2012-04-01

    Full Text Available The study of natural sciences in the second year of Secondary Education must be complemented with a visit to the laboratory, where experiments should be permormed. The curriculum emphasizes the initial basis of Chemistry and the study of reactions. In this paper we describe a laboratory experience, useful for understanding the concept of chemical change. Also, we present the hypothesis that a chemical reaction was used in the classic movie The Ten Commandments.

  8. 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

  9. Conformal coverage of poly(3,4-ethylenedioxythiophene) films with tunable nanoporosity via oxidative chemical vapor deposition

    NARCIS (Netherlands)

    Im, S.G.; Kusters, D.J.N.; Choi, W.; Baxamusa, S.H.; Sanden, van de M.C.M.; Gleason, K.K.

    2008-01-01

    Novel nanoporous poly(3,4-ethylenedioxythiophene) (PEDOT) films with basalt-like surface morphology are successfully obtained via a one-step, vapor phase process of oxidative chemical vapor deposition (oCVD) by introducing a new oxidant, CuCl2, The substrate temperature of the oCVD process is a

  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. Chemical Reactions in Turbulent Mixing Flows

    Science.gov (United States)

    1992-07-01

    Chemically-Reacting, Gas-Phase Turbulent Jets (Gilbrech 1991), that explored Reynolds number effects on turbulent flame length and the influence of...and asymptotes to a constant value beyond the flame tip. The main result of the work is that the flame length , as estimated from the temperature...8217. Specifically, the normalized flame length Lf/d* displays a linear dependence on the stoichiometric mixture ratio 0, with a slope that decreases from Re "• 1.0

  12. 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

  13. Controlled assembly of organic whispering-gallery-mode microlasers as highly sensitive chemical vapor sensors.

    Science.gov (United States)

    Gao, Miaomiao; Wei, Cong; Lin, Xianqing; Liu, Yuan; Hu, Fengqin; Zhao, Yong Sheng

    2017-03-09

    We demonstrate the fabrication of organic high Q active whispering-gallery-mode (WGM) resonators from π-conjugated polymer by a controlled emulsion-solvent-evaporation method, which can simultaneously provide optical gain and act as an effective resonant cavity. By measuring the shift of their lasing modes on exposure to organic vapor, we successfully monitored the slight concentration variation in the chemical gas. These microlaser sensors demonstrated high detection sensitivity and good signal repeatability under continuous chemical gas treatments. The results offer an effective strategy to design miniaturized optical sensors.

  14. Metalorganic chemical vapor deposition and characterization of ZnO materials

    Science.gov (United States)

    Sun, Shangzu; Tompa, Gary S.; Hoerman, Brent; Look, David C.; Claflin, Bruce B.; Rice, Catherine E.; Masaun, Puneet

    2006-04-01

    Zinc oxide is attracting growing interest for potential applications in electronics, optoelectronics, photonics, and chemical and biochemical sensing, among other applications. We report herein our efforts in the growth and characterization of p- and n-type ZnO materials by metalorganic chemical vapor deposition (MOCVD), focusing on recent nitrogen-doped films grown using diethyl zinc as the zinc precursor and nitric oxide (NO) as the dopant. Characterization results, including resistivity, Hall measurements, photoluminescence, and SIMS, are reported and discussed. Electrical behavior was observed to be dependent on illumination, atmosphere, and heat treatment, especially for p-type material.

  15. Mass transfer with chemical reaction in multiphase systems

    International Nuclear Information System (INIS)

    Alper, E.

    1983-01-01

    These volumes deal with the phenomenon of 'mass transfer with chemical reaction' which is of industrial, biological and physiological importance. In process engineering, it is encountered both in separation processes and in reaction engineering and both aspects are covered here in four sections: introduction; gas-liquid system; liquid-liquid system; and gas-liquid-solid system

  16. 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

  17. A network dynamics approach to chemical reaction networks

    NARCIS (Netherlands)

    van der Schaft, Abraham; Rao, S.; Jayawardhana, B.

    2016-01-01

    A treatment of chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a

  18. Open complex-balanced mass action chemical reaction networks

    NARCIS (Netherlands)

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

    We consider open chemical reaction networks, i.e. ones with inflows and outflows. We assume that all the inflows to the network are constant and all outflows obey the mass action kinetics rate law. We define a complex-balanced open reaction network as one that admits a complex-balanced steady state.

  19. Raman Spectral Determination of Chemical Reaction Rate Characteristics

    Science.gov (United States)

    Balakhnina, I. A.; Brandt, N. N.; Mankova, A. A.; Chikishev, A. Yu.; Shpachenko, I. G.

    2017-09-01

    The feasibility of using Raman spectroscopy to determine chemical reaction rates and activation energies has been demonstrated for the saponification of ethyl acetate. The temperature dependence of the reaction rate was found in the range from 15 to 45°C.

  20. 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…

  1. 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

  2. Modelling of chemical reactions in metallurgical processes

    OpenAIRE

    Kinaci, M. Efe; Lichtenegger, Thomas; Schneiderbauer, Simon

    2017-01-01

    Iron-ore reduction has attracted much interest in the last three decades since it can be considered as a core process in steel industry. The iron-ore is reduced to iron with the use of blast furnace and fluidized bed technologies. To investigate the harsh conditions inside fluidized bed reactors, computational tools can be utilized. One such tool is the CFD-DEM method, in which the gas phase reactions and governing equations are calculated in the Eulerian (CFD) side, whereas the particle reac...

  3. 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.

  4. Modeling of gas-phase chemistry in the chemical vapor deposition of polysilicon in a cold wall system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Edgar, T.F.; Trachtenberg, I. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1993-06-01

    The relative contribution of gas-phase chemistry to deposition processes is an important issue both from the standpoint of operation and modeling of these processes. In polysilicon deposition from thermally activated silane in a cold wall rapid thermal chemical vapor deposition (RTCVD) system, the relative contribution of gas-phase chemistry to the overall deposition rate was examined by a mass-balance model. Evaluating the process at conditions examined experimentally, the model indicated that gas-phase reactions may be neglected to good accuracy in predicting polysilicon deposition rate. The model also provided estimates of the level of gas-phase generated SiH[sub 2] associated with deposition on the cold-process chamber walls.

  5. Non-catalytic direct synthesis of graphene on Si (111) wafers by using inductively-coupled plasma chemical vapor deposition

    Science.gov (United States)

    Hwang, Sung Won; Shin, Hyunho; Lee, Bongsoo; Choi, Suk-Ho

    2016-08-01

    We employ inductively-coupled plasma chemical vapor deposition for non-catalytic growth of graphene on a Si (111) wafer or glass substrate, which is useful for practical device applications of graphene without transfer processes. At a RF power (P) of 500 W under C2H2 flow, defect-free 3 ˜ 5-layer graphene is grown on Si (111) wafers, but on glass substrate, the layer is thicker and defective, as characterized by Raman spectroscopy and electron microscopy. The graphene is produced on Si (111) for P down to 190 W whereas it is almost not formed on glass for P < 250 W, possibly resulting from the weak catalytic-reaction-like effect on glass. These results are discussed based on possible growth mechanisms.

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

    OpenAIRE

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

    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 transfe...

  7. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2017-05-02

    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. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Atmospheric pressure plasma enhanced chemical vapor deposition of zinc oxide and aluminum zinc oxide

    International Nuclear Information System (INIS)

    Johnson, Kyle W.; Guruvenket, Srinivasan; Sailer, Robert A.; Ahrenkiel, S. Phillip; Schulz, Douglas L.

    2013-01-01

    Zinc oxide (ZnO) and aluminum-doped zinc oxide (AZO) thin films were deposited via atmospheric pressure plasma enhanced chemical vapor deposition. A second-generation precursor, bis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)(N,N′-diethylethylenediamine) zinc, exhibited significant vapor pressure and good stability at one atmosphere where a vaporization temperature of 110 °C gave flux ∼ 7 μmol/min. Auger electron spectroscopy confirmed that addition of H 2 O to the carrier gas stream mitigated F contamination giving nearly 1:1 metal:oxide stoichiometries for both ZnO and AZO with little precursor-derived C contamination. ZnO and AZO thin film resistivities ranged from 14 to 28 Ω·cm for the former and 1.1 to 2.7 Ω·cm for the latter. - Highlights: • A second generation precursor was utilized for atmospheric pressure film growth. • Addition of water vapor to the carrier gas stream led to a marked reduction of ZnF 2 . • Carbonaceous contamination from the precursor was minimal

  9. Laser chemical vapor deposition of millimeter scale three-dimensional shapes

    Science.gov (United States)

    Shaarawi, Mohammed Saad

    2001-07-01

    Laser chemical vapor deposition (LCVD) has been successfully developed as a technique to synthesize millimeter-scale components directly from the gas phase. Material deposition occurs when heat generated by the interaction of a laser beam with a substrate thermally decomposes the gas precursor. Selective illumination or scanning the laser beam over portions of a substrate forms the single thin layer of material that is the building block of this process. Sequential scanning of the laser in a pre-defined pattern on the substrate and subsequent deposit causes the layers to accumulate forming the three-dimensional shape. The primary challenge encountered in LCVD shape forming is the synthesis of uniform layers. Three deposition techniques are studied to address this problem. The most successful technique, Active Surface Deposition, is based on the premise that the most uniform deposits are created by measuring the deposition surface topology and actively varying the deposition rate in response to features at the deposition surface. Defects observed in the other techniques were significantly reduced or completely eliminated using Active Surface Deposition. The second technique, Constant Temperature Deposition, maintains deposit uniformity through the use of closed-loop modulation of the laser power to sustain a constant surface temperature during deposition. The technique was successful in depositing high quality graphite tubes >2 mm tall from an acetylene precursor and partially successful in depositing SiC + C composite tubes from tetramethylsilane (TMS). The final technique, Constant Power Deposition, is based on the premise that maintaining a uniform power output throughout deposition would result in the formation of uniform layers. Constant Power Deposition failed to form coherent shapes. Additionally, LCVD is studied using a combination of analytic and numerical models to gain insight into the deposition process. Thermodynamic modeling is used to predict the

  10. Effect of Chemical Reactions on the Hydrologic Properties of Fractured and Rubbelized Glass Media

    International Nuclear Information System (INIS)

    Saripalli, Prasad; Meyer, P D.; Parker, Kent E.; Lindberg, Michael J.

    2005-01-01

    Understanding the effect of chemical reactions on the hydrologic properties of geological media, such as porosity, permeability and dispersivity, is critical to many natural and engineered sub-surface systems. Influence of glass corrosion (precipitation and dissolution) reactions on fractured and rubbelized (crushed) forms HAN28 and LAWBP1, two candidate waste glass forms for a proposed immobilized low-activity waste (ILAW) disposal facility at the Hanford, WA site, was investigated. Flow and tracer transport experiments were conducted using fractured and rubbelized forms, before and after subjecting them to corrosion using Vapor Hydration Testing (VHT) at 200 C temperature and 200 psig pressure, causing the precipitation of alteration products. Data were analyzed using analytical expressions and CXTFIT, a transport parameter optimization code, for the estimation of the hydrologic characteristics before and after VHT. It was found that glass reactions significantly influence the hydrologic properties of ILAW glass media. Hydrologic properties of rubbelized glass decreased due to precipitation reactions, whereas those of fractured glass media increased due to reaction which led to unconfined expansion of fracture aperture. The results are unique and useful to better understand the effect of chemical reactions on the hydrologic properties of fractured and rubbelized stony media in general and glass media in particular

  11. 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…

  12. 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

  13. Conservation-dissipation structure of chemical reaction systems.

    Science.gov (United States)

    Yong, Wen-An

    2012-12-01

    In this Brief Report, we show that balanced chemical reaction systems governed by the law of mass action have an elegant conservation-dissipation structure. From this structure a number of important conclusions can be easily deduced. In particular, with the help of this structure we can rigorously justify the classical partial equilibrium approximation in chemical kinetics.

  14. Computational prediction of chemical reactions: current status and outlook.

    Science.gov (United States)

    Engkvist, Ola; Norrby, Per-Ola; Selmi, Nidhal; Lam, Yu-Hong; Peng, Zhengwei; Sherer, Edward C; Amberg, Willi; Erhard, Thomas; Smyth, Lynette A

    2018-06-01

    Over the past few decades, various computational methods have become increasingly important for discovering and developing novel drugs. Computational prediction of chemical reactions is a key part of an efficient drug discovery process. In this review, we discuss important parts of this field, with a focus on utilizing reaction data to build predictive models, the existing programs for synthesis prediction, and usage of quantum mechanics and molecular mechanics (QM/MM) to explore chemical reactions. We also outline potential future developments with an emphasis on pre-competitive collaboration opportunities. Copyright © 2018 Elsevier Ltd. All rights reserved.

  15. 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...

  16. Adsorption and catalysis: The effect of confinement on chemical reactions

    International Nuclear Information System (INIS)

    Santiso, Erik E.; George, Aaron M.; Turner, C. Heath; Kostov, Milen K.; Gubbins, Keith E.; Buongiorno-Nardelli, Marco; Sliwinska-Bartkowiak, MaIgorzata

    2005-01-01

    Confinement within porous materials can affect chemical reactions through a host of different effects, including changes in the thermodynamic state of the system due to interactions with the pore walls, selective adsorption, geometrical constraints that affect the reaction mechanism, electronic perturbation due to the substrate, etc. In this work, we present an overview of some of our recent research on some of these effects, on chemical equilibrium, kinetic rates and reaction mechanisms. We also discuss our current and future directions for research in this area

  17. Use of radioactive tracers in chemical reactions

    International Nuclear Information System (INIS)

    Paci, B.; Saiki, M.

    1979-01-01

    A method for the determination of small quantities of nickel by using radioactive tracers is presented. An analytical application of the displacement reaction between and zinc-ethylenediaminetetraacetate, (Zn-EDTA), labelled with 65 Zn is investigated. This method is based on the extraction of radioactive zinc, displaced by nickel from the zinc chelate, into a dithizone-carbon tetrachloride solution and the subsequent measurement of the activity of an aliquot of the extract. It is shown that the method is very sentitive and nickel can be measured in concentrations as small as 0,1μg/ml or even less, depending on the specific activity of the radioreagent used. The precision and accuracy of the method are determined. An attempt to eliminate the problem of interference by using masking agents or by means of a previous separation of nickel and other interfereing metals, is also made. (Author) [pt

  18. Imaging chemical reactions - 3D velocity mapping

    Science.gov (United States)

    Chichinin, A. I.; Gericke, K.-H.; Kauczok, S.; Maul, C.

    Visualising a collision between an atom or a molecule or a photodissociation (half-collision) of a molecule on a single particle and single quantum level is like watching the collision of billiard balls on a pool table: Molecular beams or monoenergetic photodissociation products provide the colliding reactants at controlled velocity before the reaction products velocity is imaged directly with an elaborate camera system, where one should keep in mind that velocity is, in general, a three-dimensional (3D) vectorial property which combines scattering angles and speed. If the processes under study have no cylindrical symmetry, then only this 3D product velocity vector contains the full information of the elementary process under study.

  19. Use of radioactive tracers in chemical reactions

    International Nuclear Information System (INIS)

    Paci, B.

    1979-01-01

    A method for the determination of small quantities of nickel using radioactive tracers is presented. An analytical application of the displacement reaction between nickel and zinc ethylenediaminetetraacetate labeled with zinc-65 is pursued. This method is based on the extraction of radioactive zinc displaced by nickel from the zinc chelate into a dithizone-carbon tetracloride solution and the subsequent measurement of the activity of an aliquot of the extract. The method is very sensitive and nickel can be measured in concentrations as small as 0.1μg/ml or even less, depending on the specific activity of the radioreagent used. The precision and the accuracy of the method are determined. The problem of interferences, trying to eliminate them by using masking agents or by means of a previous separation between nickel and other interfering metals, is also investigated [pt

  20. 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.

  1. 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...

  2. 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 .

  3. Chemical reaction between single hydrogen atom and graphene

    International Nuclear Information System (INIS)

    Ito, Atsushi; Nakamura, Hiroaki; Takayama, Arimichi

    2007-04-01

    We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified Brenner's empirical bond order potential. The three reactions, that is, absorption reaction, reflection reaction and penetration reaction, are observed in our simulation. Reaction rates depend on the incident energy of the hydrogen atom and the graphene temperature. The dependence can be explained by the following mechanisms: (1) The hydrogen atom receives repulsive force by π-electrons in addition to nuclear repulsion. (2) Absorbing the hydrogen atom, the graphene transforms its structure to the 'overhand' configuration such as sp 3 state. (3) The hexagonal hole of the graphene is expanded during the penetration of the hydrogen atom. (author)

  4. 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...

  5. 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.

  6. Facile synthesis of graphene on single mode fiber via chemical vapor deposition

    International Nuclear Information System (INIS)

    Zhang, C.; Man, B.Y.; Jiang, S.Z.; Yang, C.; Liu, M.; Chen, C.S.; Xu, S.C.; Feng, D.J.; Bi, D.; Liu, F.Y.; Qiu, H.W.

    2014-01-01

    Direct deposition of graphene film on the standard single mode fiber is offered using a Cu-vapor-assisted chemical vapor deposition system. The gas flow of H 2 and Ar before the growth process plays a crucial role for the direct deposition of the graphene film and the layers of the graphene can be controlled by the growth time. With a large gas flow, Cu atoms are carried off with the gas flow and hard to deposit on the surface of the single mode fiber before the growth process. Consequently, uniform graphene film is obtained in this case. On the contrary, with a lower one, Cu atoms is facile to deposit on the surface of the single mode fiber and form nanodots acting as active catalytic sites for the growth of carbon nanotubes. This method presents us a promising transfer-free technique for fabrication of the photonic applications.

  7. Vaporization of chemical species and the production of aerosols during a core debris/concrete interaction

    International Nuclear Information System (INIS)

    Butland, A.T.D.; Mignanelli, M.A.; Potter, P.E.; Smith, P.N.

    1987-01-01

    The equilibrium chemical composition within gas bubbles sparging through isothermal molten corium-concrete mixtures has been evaluated theoretically. A series of sensitivity calculations gives some insight into a number of factors which are of importance in determining the radionuclide and non-radioactive releases during core-concrete interaction. The degree of mixing or layering of the pool has turned out to be of paramount importance in determining the magnitudes of the releases. The presence of unoxidized zirconium in the melt tends to enhance the release of a number of species and the type of concrete used for the base mat can have a significant effect. The predictions can be sensitive to the thermodynamic data used in the calculations. The vaporization of various species into the gas bubbles can require large amounts of heat; the loss of this heat from the melt can have an effect on the extent of the vaporization

  8. Modeling of an improved chemical vapor infiltration process for ceramic composites fabrication

    International Nuclear Information System (INIS)

    Tai, N.H.; Chou, T.W.

    1990-01-01

    A quasi-steady-state approach is applied to model the pressure-driven, temperature-gradient chemical vapor infiltration (improved CVI process) for ceramic matrix composites fabrication. The deposited matrix in this study is SiC which is converted from the thermal decomposition of methyltrichlorosilane gas under excess hydrogen. A three-dimensional unit cell is adopted to simulate the spatial arrangements of reinforcements in discontinuous fiber mats and three-dimensionally woven fabrics. The objectives of this paper are to predict the temperature and density distributions in a fibrous preform during processing, the advancement of the solidified front, the total fabrication period, and the vapor inlet pressure variation for maintaining a constant flow rate

  9. MgB2 thin films by hybrid physical-chemical vapor deposition

    International Nuclear Information System (INIS)

    Xi, X.X.; Pogrebnyakov, A.V.; Xu, S.Y.; Chen, K.; Cui, Y.; Maertz, E.C.; Zhuang, C.G.; Li, Qi; Lamborn, D.R.; Redwing, J.M.; Liu, Z.K.; Soukiassian, A.; Schlom, D.G.; Weng, X.J.; Dickey, E.C.; Chen, Y.B.; Tian, W.; Pan, X.Q.; Cybart, S.A.; Dynes, R.C.

    2007-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Diogo A R S Latino

    Full Text Available 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 (1H 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 (1H 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

  11. 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

  12. Fibrous hydroxyapatite–carbon nanotube composites by chemical vapor deposition: In situ fabrication, structural and morphological characterization

    International Nuclear Information System (INIS)

    Kosma, Vassiliki; Tsoufis, Theodoros; Koliou, Theodora; Kazantzis, Antonios; Beltsios, Konstantinos; De Hosson, Jeff Th. M.; Gournis, Dimitrios

    2013-01-01

    Highlights: ► CNTs synthesized on fibrous HA surfaces supporting Fe–Co bi- metallic catalysts by CVD. ► CNTs are rooted on HA distinct needle-like monocrystals and needle spherulitic aggregates. ► Reaction temperature and metal loading are critical parameters for CNT production. -- Abstract: Fibrous hydroxyapatite (HA)–carbon nanotube composites were synthesized by the catalytic decomposition of acetylene over Fe–Co bimetallic catalysts supported on the fibrous HA. Two forms of fibrous HA (distinct needle-like monocrystals and spherulitic aggregates of needles) were synthesized using a simple precipitation method and loaded with bimetallic catalysts (from 2 up to 20 wt%) by a wet chemical impregnation method. The HA supported catalysts were evaluated for the in situ growth of carbon nanotubes using the catalytic chemical vapor deposition method. The effect of reaction temperature and metal loading on the yield, structural perfection and morphology of the carbon products were investigated using a combination of X-ray diffraction, thermal analysis, Raman spectroscopy and scanning and transmission electron microscopies. The results revealed that both the selection of the growing conditions and the metal loading determine the yield and overall quality of the synthesized carbon nanotubes, which exhibit high graphitization degree when synthesized in high yields

  13. Fibrous hydroxyapatite–carbon nanotube composites by chemical vapor deposition: In situ fabrication, structural and morphological characterization

    Energy Technology Data Exchange (ETDEWEB)

    Kosma, Vassiliki; Tsoufis, Theodoros; Koliou, Theodora [Department of Materials Science and Engineering, University of Ioannina, GR-45110 Ioannina (Greece); Kazantzis, Antonios [Department of Applied Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747AG Groningen (Netherlands); Beltsios, Konstantinos [Department of Materials Science and Engineering, University of Ioannina, GR-45110 Ioannina (Greece); De Hosson, Jeff Th. M. [Department of Applied Physics, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747AG Groningen (Netherlands); Gournis, Dimitrios, E-mail: dgourni@cc.uoi.gr [Department of Materials Science and Engineering, University of Ioannina, GR-45110 Ioannina (Greece)

    2013-04-20

    Highlights: ► CNTs synthesized on fibrous HA surfaces supporting Fe–Co bi- metallic catalysts by CVD. ► CNTs are rooted on HA distinct needle-like monocrystals and needle spherulitic aggregates. ► Reaction temperature and metal loading are critical parameters for CNT production. -- Abstract: Fibrous hydroxyapatite (HA)–carbon nanotube composites were synthesized by the catalytic decomposition of acetylene over Fe–Co bimetallic catalysts supported on the fibrous HA. Two forms of fibrous HA (distinct needle-like monocrystals and spherulitic aggregates of needles) were synthesized using a simple precipitation method and loaded with bimetallic catalysts (from 2 up to 20 wt%) by a wet chemical impregnation method. The HA supported catalysts were evaluated for the in situ growth of carbon nanotubes using the catalytic chemical vapor deposition method. The effect of reaction temperature and metal loading on the yield, structural perfection and morphology of the carbon products were investigated using a combination of X-ray diffraction, thermal analysis, Raman spectroscopy and scanning and transmission electron microscopies. The results revealed that both the selection of the growing conditions and the metal loading determine the yield and overall quality of the synthesized carbon nanotubes, which exhibit high graphitization degree when synthesized in high yields.

  14. Synthesis of diamond films by pulsed liquid injection chemical vapor deposition using a mixture of acetone and water as precursor

    International Nuclear Information System (INIS)

    Apatiga, L.M.; Morales, J.

    2009-01-01

    A chemical vapor deposition reactor based on the flash evaporation of an organic liquid precursor was used to grow diamond films on Si substrates. An effective pulsed liquid injection mechanism consisting of an injector, normally used for fuel injection in internal combustion engines, injects micro-doses of the precursor to the evaporation zone at 280 o C and is instantly evaporated. The resulting vapor mixture is transported by a carrier gas to the high-temperature reaction chamber where the diamond nucleates and grows on the substrate surface at temperatures ranging from 750 to 850 o C. The injection frequency, opening time, number of pulses and other injector parameters are controlled by a computer-driven system. The diamond film morphology and structure were characterized by scanning electron microscopy and Raman spectroscopy. The as-deposited diamond films show a ball-shaped morphology with a grain size that varies from 100 to 400 nm, as well as the characteristic diamond Raman band at 1332 cm -1 . The effects of the experimental parameters and operation principle on the diamond films quality are analyzed and discussed in terms of crystallinity, composition, structure, and morphology.

  15. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  16. Vapor phase reactions in polymerization plasma for divinylsiloxane-bis-benzocyclobutene film deposition

    International Nuclear Information System (INIS)

    Kinoshita, Keizo; Nakano, Akinori; Kawahara, Jun; Kunimi, Nobutaka; Hayashi, Yoshihiro; Kiso, Osamu; Saito, Naoaki; Nakamura, Keiji; Kikkawa, Takamaro

    2006-01-01

    Vapor phase reactions in plasma polymerization of divinylsiloxane-bis-benzocyclobutene (DVS-BCB) low-k film depositions on 300 mm wafers were studied using mass spectrometry, in situ Fourier transform infrared, and a surface wave probe. Polymerization via Diels-Alder cycloaddition reaction was identified by the detection of the benzocyclohexene group. Hydrogen addition and methyl group desorption were also detected in DVS-BCB monomer and related large molecules. The dielectric constant k of plasma polymerized DVS-BCB with a plasma source power range up to 250 W was close to ∼2.7 of thermally polymerized DVS-BCB, and increased gradually over 250 W. The electron density at 250 W was about 1.5x10 10 cm -3 . The increase of the k value at higher power was explained by the decrease of both large molecular species via multistep dissociation and incorporation of silica components into the polymer. It was found that the reduction of electron density as well as precursor residence time is important for the plasma polymerization process to prevent the excess dissociation of the precursor

  17. Hard X-ray photoelectron spectroscopy study for transport behavior of CsI in heating test simulating a BWR severe accident condition: Chemical effects of boron vapors

    Energy Technology Data Exchange (ETDEWEB)

    Okane, T., E-mail: okanet@spring8.or.jp [Quantum Beam Science Center, Japan Atomic Energy Agency, 1-1-1 Kouto, Sayo-cho, Hyogo, 679-5148 (Japan); Kobata, M. [Quantum Beam Science Center, Japan Atomic Energy Agency, 1-1-1 Kouto, Sayo-cho, Hyogo, 679-5148 (Japan); Sato, I. [Oarai Research and Development Center, Japan Atomic Energy Agency, 4002 Narita-cho, Oarai-machi, Ibaraki, 311-1393 (Japan); Kobayashi, K. [Quantum Beam Science Center, Japan Atomic Energy Agency, 1-1-1 Kouto, Sayo-cho, Hyogo, 679-5148 (Japan); Osaka, M. [Nuclear Science and Engineering Center, Japan Atomic Energy Agency, 4002 Narita-cho, Oarai-machi, Ibaraki, 311-1393 (Japan); Yamagami, H. [Quantum Beam Science Center, Japan Atomic Energy Agency, 1-1-1 Kouto, Sayo-cho, Hyogo, 679-5148 (Japan); Faculty of Science, Kyoto Sangyo University, Motoyama, Kamigamo, Kita-ku, Kyoto, 603-8555 (Japan)

    2016-02-15

    Highlights: • We have clarified the temperature-dependent chemical forms of Cs/I products. • We have examined the CsI-decomposing effects of B{sub 2}O{sub 3} vapor. • The possibility of Cs re-evaporation from CsI-deposited surface is suggested. • We have demonstrated the usefulness of HAXPES on FP chemistry. - Abstract: Transport behavior of CsI in the heating test, which simulated a BWR severe accident, was investigated by hard X-ray photoelectron spectroscopy (HAXPES) with an emphasis on the chemical effect of boron vapors. CsI deposited on metal tube at temperatures ranging from 150 °C to 750 °C was reacted with vapor/aerosol B{sub 2}O{sub 3}, and the chemical form of reaction products on the sample surface was examined from the HAXPES spectra of core levels, e.g., Ni 2p, Cs 3d and I 3d levels, and valence band. For the samples at ∼300 °C, while the chemical form of major product on the sample surface without an exposure to B{sub 2}O{sub 3} was suggested to be CsI from the HAXPES spectra, an intensity ratio of Cs/I was dramatically reduced at the sample surface after the reaction with B{sub 2}O{sub 3}. The results suggest the possibility of significant decomposition of deposited CsI induced by the chemical reaction with B{sub 2}O{sub 3} at specific temperatures.

  18. Isotope effects of sulfur in chemical reactions

    International Nuclear Information System (INIS)

    Mikolajczuk, A.

    1999-01-01

    Sulfur is an important component of organic matter because it forms compounds with many elements. Due to high chemical activity of sulfur, it takes part in biological and geological processes in which isotope effects are occurring. It has been shown during last years research of isotope effects that we have take into account not only mass difference but also many other physical properties of nuclides e.g. even or odd number of neutrons in nuclei, shape and distribution of charge, turn of nuclear spin etc. The factor remains that new theoretical ideas have been formed on the base of data, being obtained in fractionation processes of heavy element isotope, particularly uranium. Now it is being well known that effects unconnected with vibration energy have also caused an effect on fractionation of considerably lighter elements like iron and magnesium. The important question is, if these effects would come to light during the separation of sulfur isotopes. Sulfur have three even isotopes M = (32, 34, 36) and one odd M 33). This problem is still open. (author)

  19. 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.

  20. Chemical Ligation Reactions of Oligonucleotides for Biological and Medicinal Applications.

    Science.gov (United States)

    Abe, Hiroshi; Kimura, Yasuaki

    2018-01-01

    Chemical ligation of oligonucleotides (ONs) is the key reaction for various ON-based technologies. We have tried to solve the problems of RNA interference (RNAi) technology by applying ON chemical ligation to RNAi. We designed a new RNAi system, called intracellular buildup RNAi (IBR-RNAi), where the RNA fragments are built up into active small-interference RNA (siRNA) in cells through a chemical ligation reaction. Using the phosphorothioate and iodoacetyl groups as reactive functional groups for the ligation, we achieved RNAi effects without inducing immune responses. Additionally, we developed a new chemical ligation for IBR-RNAi, which affords a more native-like structure in the ligated product. The new ligation method should be useful not only for IBR-RNAi but also for the chemical synthesis of biofunctional ONs.

  1. 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%.

  2. The role of van der Waals interactions in chemical reactions

    International Nuclear Information System (INIS)

    Takayanagi, Toshiyuki

    1998-01-01

    We are studying the role of van der Waals interactions in the chemical reactions from the theoretical view point, especially, a case related to the tunnel effect. The fist case that the cumulative reaction probability depends on the tunnel effect was increased by the van der waals force. This case was proved by theoretical calculation of the reaction rate constant of the reaction: Mu + F2 → MuF + F. The second case was that a van der Waals well was so deep that pseudo bound state was observed in the reaction: F + H 2 → HF + H. A van der Waals complex such as AB(v=j=0)...C was excited to the resonance state of AB(vij)...C and A...BC(v,j) by laser, than the resonance state proceeded to AB + C (predissociation) or A + BC(pre-reaction). We succeeded for the first time to calculate theoretically the pre-reaction by the real three dimentional potential curve. The pre-reaction can be observed only the case that the tunnel probability is larger than the non-adiabatic transition probability. The chemical reactions in solid were explained, too. (S.Y.)

  3. 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.

  4. Chemical processes, desired and undesired, in the selective chemical vapor deposition of tungsten

    International Nuclear Information System (INIS)

    Wilson, R.H.

    1988-01-01

    The deposition of tungsten by the hydrogen reduction of tungsten hexafluoride is discussed in the context of its application in integrated circuits. The overall reaction is relatively simple; however, numerous competing reactions and their implications are discussed. In addition, those areas which could benefit from further investigation are identified

  5. 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.

  6. The Electronic Flux in Chemical Reactions. Insights on the Mechanism of the Maillard Reaction

    Science.gov (United States)

    Flores, Patricio; Gutiérrez-Oliva, Soledad; Herrera, Bárbara; Silva, Eduardo; Toro-Labbé, Alejandro

    2007-11-01

    The electronic transfer that occurs during a chemical process is analysed in term of a new concept, the electronic flux, that allows characterizing the regions along the reaction coordinate where electron transfer is actually taking place. The electron flux is quantified through the variation of the electronic chemical potential with respect to the reaction coordinate and is used, together with the reaction force, to shed light on reaction mechanism of the Schiff base formation in the Maillard reaction. By partitioning the reaction coordinate in regions in which different process might be taking place, electronic reordering associated to polarization and transfer has been identified and found to be localized at specific transition state regions where most bond forming and breaking occur.

  7. Microspectroscopic imaging of solution plasma: How do its physical properties and chemical species evolve in atmospheric-pressure water vapor bubbles?

    Science.gov (United States)

    Yui, Hiroharu; Banno, Motohiro

    2018-01-01

    In this article, we review the development of scientific instruments for obtaining information on the evolution of physical properties and chemical species of solution plasma (SP). When a pulsed high voltage is applied between electrodes immersed in an aqueous solution, SP is formed in water vapor bubbles transiently generated in the solution under atmospheric pressure. To clarify how SP emerges in water vapor bubbles and is sustained in solutions, an instrument with micrometer spatial resolution and nanosecond temporal resolution is required. To meet these requirements, a microscopic system with a custom-made optical discharge cell was newly developed, where the working distance between the SP and the microscopic objective lens was minimized. A hollow electrode equipped in the discharge cell also enabled us to control the chemical composition in water vapor bubbles. To study the spatial and temporal evolutions of chemical species in micrometer and nano- to microsecond regions, a streak camera with a spectrometer and a CCD detector with a time-gated electronic device were combined with the microscope system. The developed instrument is expected to contribute to providing a new means of developing new schemes for chemical reactions and material syntheses.

  8. Properties of amorphous silicon thin films synthesized by reactive particle beam assisted chemical vapor deposition

    International Nuclear Information System (INIS)

    Choi, Sun Gyu; Wang, Seok-Joo; Park, Hyeong-Ho; Jang, Jin-Nyoung; Hong, MunPyo; Kwon, Kwang-Ho; Park, Hyung-Ho

    2010-01-01

    Amorphous silicon thin films were formed by chemical vapor deposition of reactive particle beam assisted inductively coupled plasma type with various reflector bias voltages. During the deposition, the substrate was heated at 150 o C. The effects of reflector bias voltage on the physical and chemical properties of the films were systematically studied. X-ray diffraction and Raman spectroscopy results showed that the deposited films were amorphous and the films under higher reflector voltage had higher internal energy to be easily crystallized. The chemical state of amorphous silicon films was revealed as metallic bonding of Si atoms by using X-ray photoelectron spectroscopy. An increase in reflector voltage induced an increase of surface morphology of films and optical bandgap and a decrease of photoconductivity.

  9. Stochastic thermodynamics and entropy production of chemical reaction systems

    Science.gov (United States)

    Tomé, Tânia; de Oliveira, Mário J.

    2018-06-01

    We investigate the nonequilibrium stationary states of systems consisting of chemical reactions among molecules of several chemical species. To this end, we introduce and develop a stochastic formulation of nonequilibrium thermodynamics of chemical reaction systems based on a master equation defined on the space of microscopic chemical states and on appropriate definitions of entropy and entropy production. The system is in contact with a heat reservoir and is placed out of equilibrium by the contact with particle reservoirs. In our approach, the fluxes of various types, such as the heat and particle fluxes, play a fundamental role in characterizing the nonequilibrium chemical state. We show that the rate of entropy production in the stationary nonequilibrium state is a bilinear form in the affinities and the fluxes of reaction, which are expressed in terms of rate constants and transition rates, respectively. We also show how the description in terms of microscopic states can be reduced to a description in terms of the numbers of particles of each species, from which follows the chemical master equation. As an example, we calculate the rate of entropy production of the first and second Schlögl reaction models.

  10. 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.

  11. A cellular automata approach to chemical reactions : 1 reaction controlled systems

    NARCIS (Netherlands)

    Korte, de A.C.J.; Brouwers, H.J.H.

    2013-01-01

    A direct link between the chemical reaction controlled (shrinking core) model and cellular automata, to study the dissolution of particles, is derived in this paper. Previous research on first and second order reactions is based on the concentration of the reactant. The present paper describes the

  12. Synthesis of Three-dimensional Polymer Nanostructures via Chemical Vapor Deposition

    Science.gov (United States)

    Cheng, Kenneth

    Chemical vapor deposition (CVD) is a widely practiced methodology for preparing thin film polymer coatings, and the coatings can be applied to a broad range of materials, including three-dimensional solid structures and low-vapor pressure liquids. Reactive poly(p-xylylene) (PPX) coatings prepared by CVD can be used as a powerful tool for surface functionalization and bio-conjugation. The first portion of this dissertation serves to extend the use of CVD-based reactive PPX coatings as a surface functionalization strategy for the conjugation of biomolecules. Micro-structured PPX coatings having multiple surface reactive groups were fabricated. Multiple orthogonal click reactions were then employed to selectively immobilize galactose and mannobiose to the micro-structured polymer coatings. The presence of different types of carbohydrate enables lectins binding for examining ligands/cell receptor interactions. This dissertation also demonstrates the use of CVD-based reactive PPX coatings as intermediate layers to immobilize adenoviral vectors onto tissue scaffolds. The ability to tether adenoviral vectors on tissue scaffolds localizes the transduction near the scaffold surface and reduces acute toxicity and hepatic pathology cause by direct administration of the viral vector, providing a safe and efficient gene therapy delivery strategy. In the second portion of this dissertation, we explore the CVD of PPX onto surfaces coated with a thin layer of liquid crystal (LC). Instead of forming a conformal PPX coating encapsulating the LC layer, PPX assembled into an array of high-aspect ratio nanofibers inside the LC layer. The LC layer was demonstrated to act as a template where the anisotropic internal ordering of the LC facilitated the formation of nanofibers. The diameter of the nanofibers was in the range of 100 nm and could be tuned by type of LC template used, and the length of the nanofibers could be precisely controlled by varying the thickness of the LC film. The

  13. 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

  14. Modeling and control of diffusion and low-pressure chemical vapor deposition furnaces

    Science.gov (United States)

    De Waard, H.; De Koning, W. L.

    1990-03-01

    In this paper a study is made of the heat transfer inside cylindrical resistance diffusion and low-pressure chemical vapor deposition furnaces, aimed at developing an improved temperature controller. A model of the thermal behavior is derived which also covers the important class of furnaces equipped with semitransparent quartz process tubes. The model takes into account the thermal behavior of the thermocouples. It is shown that currently used temperature controllers are highly inefficient for very large scale integration applications. Based on the model an alternative temperature controller of the linear-quadratic-Gaussian type is proposed which features direct wafer temperature control. Some simulation results are given.

  15. Growth of highly oriented carbon nanotubes by plasma-enhanced hot filament chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Z.P.; Xu, J.W.; Ren, Z.F.; Wang, J.H. [Materials Synthesis Laboratory, Departments of Physics and Chemistry, and Center for Advanced Photonic and Electronic Materials (CAPEM), State University of New York at Buffalo, Buffalo, New York 14260 (United States); Siegal, M.P.; Provencio, P.N. [Sandia National Laboratories, Albuquerque, New Mexico 87185-1421 (United States)

    1998-12-01

    Highly oriented, multiwalled carbon nanotubes were grown on polished polycrystalline and single crystal nickel substrates by plasma enhanced hot filament chemical vapor deposition at temperatures below 666 {degree}C. The carbon nanotubes range from 10 to 500 nm in diameter and 0.1 to 50 {mu}m in length depending on growth conditions. Acetylene is used as the carbon source for the growth of the carbon nanotubes and ammonia is used for dilution gas and catalysis. The plasma intensity, acetylene to ammonia gas ratio, and their flow rates, etc. affect the diameters and uniformity of the carbon nanotubes. {copyright} {ital 1998 American Institute of Physics.}

  16. Precise control of multiwall carbon nanotube diameters using thermal chemical vapor deposition

    Science.gov (United States)

    Siegal, M. P.; Overmyer, D. L.; Provencio, P. P.

    2002-03-01

    We grow multiwall carbon nanotube (CNT) films using thermal chemical vapor deposition at atmospheric pressure using a mixture of acetylene and nitrogen from a 4-nm-thick Ni film catalyst. CNTs are characterized using electron microscopy and Rutherford backscattering spectrometry. CNTs grown with this method are extremely uniform in diameter, both throughout the sample and within the lengths of individual tubes. Nanotube outer diameters, ranging from 5-350 nm, and the total deposition of carbon material, increase exponentially with growth temperature from 630 °C-790 °C.

  17. 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 mbar....... According to the model, the predominant tantalum growth species is TaCl3. The temperature is shown to have a pronounced effect onthe morphology and rate of deposition of the tantalum and an apparent change in deposition mechanism occurs between 850–900 °C, resulting in the deposition rate at 900 °C being...

  18. Carbon nanosheets by microwave plasma enhanced chemical vapor deposition in CH4-Ar system

    International Nuclear Information System (INIS)

    Wang Zhipeng; Shoji, Mao; Ogata, Hironori

    2011-01-01

    We employ a new gas mixture of CH 4 -Ar to fabricate carbon nanosheets by microwave plasma enhanced chemical vapor deposition at the growth temperature of less than 500 deg. C. The catalyst-free nanosheets possess flower-like structures with a large amount of sharp edges, which consist of a few layers of graphene sheets according to the observation by transmission electron microscopy. These high-quality carbon nanosheets demonstrated a faster electron transfer between the electrolyte and the nanosheet surface, due to their edge defects and graphene structures.

  19. Room-temperature plasma-enhanced chemical vapor deposition of SiOCH films using tetraethoxysilane

    International Nuclear Information System (INIS)

    Yamaoka, K.; Yoshizako, Y.; Kato, H.; Tsukiyama, D.; Terai, Y.; Fujiwara, Y.

    2006-01-01

    Carbon-doped silicon oxide (SiOCH) thin films were deposited by room-temperature plasma-enhanced chemical vapor deposition (PECVD) using tetraethoxysilane (TEOS). The deposition rate and composition of the films strongly depended on radio frequency (RF) power. The films deposited at low RF power contained more CH n groups. The SiOCH films showed high etch rate and low refractive index in proportion to the carbon composition. The deposition with low plasma density and low substrate temperature is effective for SiOCH growth by PECVD using TEOS

  20. Time variant layer control in atmospheric pressure chemical vapor deposition based growth of graphene

    KAUST Repository

    Qaisi, Ramy M.; Smith, Casey; Hussain, Muhammad Mustafa

    2013-01-01

    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.

  1. Test Operations Procedure (TOP) 08-2-188 Chemical Point Detector Vapor Testing

    Science.gov (United States)

    2018-04-27

    Final 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE Test Operations Procedure (TOP) 08-2-188 Chemical Point Detector Vapor Testing 5a. CONTRACT...NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING...ORGANIZATION NAME(S) AND ADDRESS(ES) US Army Dugway Proving Ground West Desert Test Center (TEDT-DPW) Dugway, UT 84022-5000 8. PERFORMING ORGANIZATION

  2. A Review of Carbon Nanomaterials’ Synthesis via the Chemical Vapor Deposition (CVD Method

    Directory of Open Access Journals (Sweden)

    Yehia M. Manawi

    2018-05-01

    Full Text Available Carbon nanomaterials have been extensively used in many applications owing to their unique thermal, electrical and mechanical properties. One of the prime challenges is the production of these nanomaterials on a large scale. This review paper summarizes the synthesis of various carbon nanomaterials via the chemical vapor deposition (CVD method. These carbon nanomaterials include fullerenes, carbon nanotubes (CNTs, carbon nanofibers (CNFs, graphene, carbide-derived carbon (CDC, carbon nano-onion (CNO and MXenes. Furthermore, current challenges in the synthesis and application of these nanomaterials are highlighted with suggested areas for future research.

  3. The structure and growth mechanism of Si nanoneedles prepared by plasma-enhanced chemical vapor deposition

    Czech Academy of Sciences Publication Activity Database

    Červenka, Jiří; Ledinský, Martin; Stuchlík, Jiří; Stuchlíková, The-Ha; Bakardjieva, Snejana; Hruška, Karel; Fejfar, Antonín; Kočka, Jan

    2010-01-01

    Roč. 21, č. 41 (2010), 415604/1-415604/7 ISSN 0957-4484 R&D Projects: GA MŠk(CZ) LC06040; GA AV ČR KAN400100701; GA MŠk LC510 EU Projects: European Commission(XE) 240826 - PolySiMode Institutional research plan: CEZ:AV0Z10100521; CEZ:AV0Z40320502 Keywords : nanoneedles * nanowires * silicon * plasma * chemical vapor deposition * crystal structure * growth * phonon * SEM * Raman Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.644, year: 2010

  4. A Review of Carbon Nanomaterials’ Synthesis via the Chemical Vapor Deposition (CVD) Method

    Science.gov (United States)

    Manawi, Yehia M.; Samara, Ayman; Al-Ansari, Tareq; Atieh, Muataz A.

    2018-01-01

    Carbon nanomaterials have been extensively used in many applications owing to their unique thermal, electrical and mechanical properties. One of the prime challenges is the production of these nanomaterials on a large scale. This review paper summarizes the synthesis of various carbon nanomaterials via the chemical vapor deposition (CVD) method. These carbon nanomaterials include fullerenes, carbon nanotubes (CNTs), carbon nanofibers (CNFs), graphene, carbide-derived carbon (CDC), carbon nano-onion (CNO) and MXenes. Furthermore, current challenges in the synthesis and application of these nanomaterials are highlighted with suggested areas for future research. PMID:29772760

  5. 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.

  6. ZnO nanowall network grown by chemical vapor deposition technique

    Energy Technology Data Exchange (ETDEWEB)

    Mukherjee, Amrita, E-mail: but.then.perhaps@gmail.com; Dhar, Subhabrata [Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai-400076 (India)

    2015-06-24

    Network of wedge shaped ZnO nanowalls are grown on c-sapphire by Chemical Vapor Deposition (CVD) technique. Structural studies using x-ray diffraction show much better crystallinity in the nanowall sample as compared to the continuous film. Moreover, the defect related broad green luminescence is found to be suppressed in the nanowall sample. The low temperature photoluminescence study also suggests the quantum confinement of carriers in nanowall sample. Electrical studies performed on the nanowalls show higher conductivity, which has been explained in terms of the reduction of scattering cross-section as a result of 1D quantum confinement of carriers on the tip of the nanowalls.

  7. 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.

  8. 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.

  9. 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.

  10. Dispersion of carbon nanotubes in hydroxyapatite powder by in situ chemical vapor deposition

    International Nuclear Information System (INIS)

    Li Haipeng; Wang Lihui; Liang, Chunyong; Wang Zhifeng; Zhao Weimin

    2010-01-01

    In the present work, we use chemical vapor deposition of methane to disperse carbon nanotubes (CNTs) within hydroxyapatite (HA) powder. The effect of different catalytic metal particles (Fe, Ni or Co) on the morphological and structural development of the powder and dispersion of CNTs in HA powder was investigated. The results show that the technique is effective in dispersing the nanotubes within HA powder, which simultaneously protects the nanotubes from damage. The results can have important and promising speculations for the processing of CNT-reinforced HA-matrix composites in general.

  11. Aromatic chemicals by iron-catalyzed hydrotreatment of lignin pyrolysis vapor.

    Science.gov (United States)

    Olcese, Roberto Nicolas; Lardier, George; Bettahar, Mohammed; Ghanbaja, Jaafar; Fontana, Sébastien; Carré, Vincent; Aubriet, Frédéric; Petitjean, Dominique; Dufour, Anthony

    2013-08-01

    Lignin is a potential renewable material for the production of bio-sourced aromatic chemicals. We present the first hydrotreatment of lignin pyrolysis vapors, before any condensation, using inexpensive and sustainable iron-silica (Fe/SiO2 ) and iron-activated carbon (Fe/AC) catalysts. Lignin pyrolysis was conducted in a tubular reactor and vapors were injected in a fixed bed of catalysts (673 K, 1 bar) with stacks to investigate the profile of coke deposit. More than 170 GC-analyzable compounds were identified by GCxGC (heart cutting)/flame ionization detector mass spectrometry. Lignin oligomers were analyzed by very high resolution mass spectrometry, called the "petroleomic" method. They are trapped by the catalytic fixed bed and, in particular, by the AC. The catalysts showed a good selectivity for the hydrodeoxygenation of real lignin vapors to benzene, toluene, xylenes, phenol, cresols, and alkyl phenols. The spent catalysts were characterized by temperature-programmed oxidation, transmission electron microscopy (TEM), and N2 sorption. Micropores in the Fe/AC catalyst are completely plugged by coke deposits, whereas the mesoporous structure of Fe/SiO2 is unaffected. TEM images reveal two different types of coke deposit: 1) catalytic coke deposited in the vicinity of iron particles and 2) thermal coke (carbonaceous particles ≈1 μm in diameter) formed from the gas-phase growth of lignin oligomers. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Chemical reactions in the presence of surface modulation and stirring

    OpenAIRE

    Kamhawi, Khalid; Náraigh, Lennon Ó

    2009-01-01

    We study the dynamics of simple reactions where the chemical species are confined on a general, time-modulated surface, and subjected to externally-imposed stirring. The study of these inhomogeneous effects requires a model based on a reaction-advection-diffusion equation, which we derive. We use homogenization methods to show that up to second order in a small scaling parameter, the modulation effects on the concentration field are asymptotically equivalent for systems with or without stirri...

  13. Method and apparatus for controlling gas evolution from chemical reactions

    Science.gov (United States)

    Skorpik, James R.; Dodson, Michael G.

    1999-01-01

    The present invention is directed toward monitoring a thermally driven gas evolving chemical reaction with an acoustic apparatus. Signals from the acoustic apparatus are used to control a heater to prevent a run-away condition. A digestion module in combination with a robotic arm further automate physical handling of sample material reaction vessels. The invention is especially useful for carrying out sample procedures defined in EPA Methods SW-846.

  14. A network dynamics approach to chemical reaction networks

    Science.gov (United States)

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

    2016-04-01

    A treatment of a chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption, the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a very simple derivation of a number of key results in the chemical reaction network theory, and which directly relates to the thermodynamics and port-Hamiltonian formulation of the system. Central in this formulation is the definition of a balanced Laplacian matrix on the graph of chemical complexes together with a resulting fundamental inequality. This immediately leads to the characterisation of the set of equilibria and their stability. Furthermore, the assumption of complex balancedness is revisited from the point of view of Kirchhoff's matrix tree theorem. Both the form of the dynamics and the deduced behaviour are very similar to consensus dynamics, and provide additional perspectives to the latter. Finally, using the classical idea of extending the graph of chemical complexes by a 'zero' complex, a complete steady-state stability analysis of mass action kinetics reaction networks with constant inflows and mass action kinetics outflows is given, and a unified framework is provided for structure-preserving model reduction of this important class of open reaction networks.

  15. Waste dissolution with chemical reaction, diffusion and advection

    International Nuclear Information System (INIS)

    Chambre, P.L.; Kang, C.H.; Lee, W.W.L.; Pigford, T.H.

    1987-06-01

    This paper extends the mass-transfer analysis to include the effect of advective transport in predicting the steady-state dissolution rate, with a chemical-reaction-rate boundary condition at the surface of a waste form of arbitrary shape. This new theory provides an analytic means of predicting the ground-water velocities at which dissolution rate in a geologic environment will be governed entirely to the chemical reaction rate. As an illustration, we consider the steady-state potential flow of ground water in porous rock surrounding a spherical waste solid. 3 refs., 2 figs

  16. 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. Copyright © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Electrochemical properties of N-doped hydrogenated amorphous carbon films fabricated by plasma-enhanced chemical vapor deposition methods

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, Yoriko; Furuta, Masahiro; Kuriyama, Koichi; Kuwabara, Ryosuke; Katsuki, Yukiko [Division of Environmental Science and Engineering, Graduate School of Science and Engineering, Yamaguchi University, 1677-1 Yoshida, Yamaguchi-shi, Yamaguchi 753-8512 (Japan); Kondo, Takeshi [Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda 278-8510 (Japan); Fujishima, Akira [Kanagawa Advanced Science and Technology (KAST), 3-2-1, Sakato, Takatsu-ku, Kawasaki-shi, Kanagawa 213-0012 (Japan); Honda, Kensuke, E-mail: khonda@yamaguchi-u.ac.j [Division of Environmental Science and Engineering, Graduate School of Science and Engineering, Yamaguchi University, 1677-1 Yoshida, Yamaguchi-shi, Yamaguchi 753-8512 (Japan)

    2011-01-01

    Nitrogen-doped hydrogenated amorphous carbon thin films (a-C:N:H, N-doped DLC) were synthesized with microwave-assisted plasma-enhanced chemical vapor deposition widely used for DLC coating such as the inner surface of PET bottles. The electrochemical properties of N-doped DLC surfaces that can be useful in the application as an electrochemical sensor were investigated. N-doped DLC was easily fabricated using the vapor of nitrogen contained hydrocarbon as carbon and nitrogen source. A N/C ratio of resulting N-doped DLC films was 0.08 and atomic ratio of sp{sup 3}/sp{sup 2}-bonded carbons was 25/75. The electrical resistivity and optical gap were 0.695 {Omega} cm and 0.38 eV, respectively. N-doped DLC thin film was found to be an ideal polarizable electrode material with physical stability and chemical inertness. The film has a wide working potential range over 3 V, low double-layer capacitance, and high resistance to electrochemically induced corrosion in strong acid media, which were the same level as those for boron-doped diamond (BDD). The charge transfer rates for the inorganic redox species, Fe{sup 2+/3+} and Fe(CN){sub 6}{sup 4-/3-} at N-doped DLC were sufficiently high. The redox reaction of Ce{sup 2+/3+} with standard potential higher than H{sub 2}O/O{sub 2} were observed due to the wider potential window. At N-doped DLC, the change of the kinetics of Fe(CN){sub 6}{sup 3-/4-} by surface oxidation is different from that at BDD. The rate of Fe(CN){sub 6}{sup 3-/4-} was not varied before and after oxidative treatment on N-doped DLC includes sp{sup 2} carbons, which indicates high durability of the electrochemical activity against surface oxidation.

  18. 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.

  19. 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. Reaction Hamiltonian and state-to-state description of chemical reactions

    International Nuclear Information System (INIS)

    Ruf, B.A.; Kresin, V.Z.; Lester, W.A. Jr.

    1985-08-01

    A chemical reaction is treated as a quantum transition from reactants to products. A specific reaction Hamiltonian (in second quantization formalism) is introduced. The approach leads to Franck-Condon-like factor, and adiabatic method in the framework of the nuclear motion problems. The influence of reagent vibrational state on the product energy distribution has been studied following the reaction Hamiltonian method. Two different cases (fixed available energy and fixed translational energy) are distinguished. Results for several biomolecular reactions are presented. 40 refs., 5 figs

  1. 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.

  2. A systematic study of atmospheric pressure chemical vapor deposition growth of large-area monolayer graphene.

    Science.gov (United States)

    Liu, Lixin; Zhou, Hailong; Cheng, Rui; Chen, Yu; Lin, Yung-Chen; Qu, Yongquan; Bai, Jingwei; Ivanov, Ivan A; Liu, Gang; Huang, Yu; Duan, Xiangfeng

    2012-01-28

    Graphene has attracted considerable interest as a potential material for future electronics. Although mechanical peel is known to produce high quality graphene flakes, practical applications require continuous graphene layers over a large area. The catalyst-assisted chemical vapor deposition (CVD) is a promising synthetic method to deliver wafer-sized graphene. Here we present a systematic study on the nucleation and growth of crystallized graphene domains in an atmospheric pressure chemical vapor deposition (APCVD) process. Parametric studies show that the mean size of the graphene domains increases with increasing growth temperature and CH 4 partial pressure, while the density of domains decreases with increasing growth temperature and is independent of the CH 4 partial pressure. Our studies show that nucleation of graphene domains on copper substrate is highly dependent on the initial annealing temperature. A two-step synthetic process with higher initial annealing temperature but lower growth temperature is developed to reduce domain density and achieve high quality full-surface coverage of monolayer graphene films. Electrical transport measurements demonstrate that the resulting graphene exhibits a high carrier mobility of up to 3000 cm 2 V -1 s -1 at room temperature.

  3. Application of molecular beam mass spectrometry to chemical vapor deposition studies

    International Nuclear Information System (INIS)

    Hsu, W.L.; Tung, D.M.

    1992-01-01

    A molecular beam mass spectrometer system has been designed and constructed for the specific purpose of measuring the gaseous composition of the vapor environment during chemical vapor deposition of diamond. By the intrinsic nature of mass analysis, this type of design is adaptable to a broad range of other applications that rely either on thermal- or plasma-induced chemical kinetics. When gas is sampled at a relatively high process pressure (∼2700 Pa for our case), supersonic gas expansion at the sampling orifice can cause the detected signals to have a complicated dependence on the operating conditions. A comprehensive discussion is given on the effect of gas expansion on mass discrimination and signal scaling with sampling pressure and temperature, and how these obstacles can be overcome. This paper demonstrates that radical species can be detected with a sensitivity better than 10 ppm by the use of threshold ionization. A detailed procedure is described whereby one can achieve quantitative analysis of the detected species with an accuracy of ±20%. This paper ends with an example on the detection of H, H 2 , CH 3 , CH 4 , and C 2 H 2 during diamond growth

  4. 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.

  5. Synthesis and Characterization of Carbon nanofibers on Co and Cu Catalysts by Chemical Vapor Deposition

    International Nuclear Information System (INIS)

    Park, Eunsil; Kim, Jongwon; Lee, Changseop

    2014-01-01

    This study reports on the synthesis of carbon nanofibers via chemical vapor deposition using Co and Cu as catalysts. In order to investigate the suitability of their catalytic activity for the growth of nanofibers, we prepared catalysts for the synthesis of carbon nanofibers with Cobalt nitrate and Copper nitrate, and found the optimum concentration of each respective catalyst. Then we made them react with Aluminum nitrate and Ammonium Molybdate to form precipitates. The precipitates were dried at a temperature of 110 .deg. C in order to be prepared into catalyst powder. The catalyst was sparsely and thinly spread on a quartz tube boat to grow carbon nanofibers via thermal chemical vapor deposition. The characteristics of the synthesized carbon nanofibers were analyzed through SEM, EDS, XRD, Raman, XPS, and TG/DTA, and the specific surface area was measured via BET. Consequently, the characteristics of the synthesized carbon nanofibers were greatly influenced by the concentration ratio of metal catalysts. In particular, uniform carbon nanofibers of 27 nm in diameter grew when the concentration ratio of Co and Cu was 6:4 at 700 .deg. C of calcination temperature; carbon nanofibers synthesized under such conditions showed the best crystallizability, compared to carbon nanofibers synthesized with metal catalysts under different concentration ratios, and revealed 1.26 high amorphicity as well as 292 m 2 g -1 high specific surface area

  6. Carbonized tantalum catalysts for catalytic chemical vapor deposition of silicon films

    Energy Technology Data Exchange (ETDEWEB)

    Cheng Shimin [State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China); Dalian National Laboratory for Clean Energy, Dalian 116023 (China); Graduate University of Chinese Academy of Sciences, Beijing 100049 (China); Gao Huiping; Ren Tong; Ying Pinliang [State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China); Dalian National Laboratory for Clean Energy, Dalian 116023 (China); Li Can, E-mail: canli@dicp.ac.cn [State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China); Dalian National Laboratory for Clean Energy, Dalian 116023 (China)

    2012-06-01

    Catalytic chemical vapor deposition (Cat-CVD) has been demonstrated as a promising way to prepare device-quality silicon films. However, catalyst ageing due to Si contamination is an urgency to be solved for the practical application of the technique. In this study, the effect of carbonization of tantalum catalyst on its structure and performance was investigated. The carbonized Ta catalyst has a TaC surface layer which is preserved over the temperature range between 1450 and 1750 Degree-Sign C and no Si contamination occurs on the catalyst after long-term use. Si film prepared using the carbonized Ta catalyst has a similar crystal structure to that prepared by uncarbonized Ta catalyst. Formation of the TaC surface layer can alleviate the ageing problem of the catalyst, which shows great potential as a stable catalyst for Cat-CVD of Si films. - Highlights: Black-Right-Pointing-Pointer Si films prepared by catalytic chemical vapor deposition. Black-Right-Pointing-Pointer Carbonized Ta with a TaC surface layer used as catalyst. Black-Right-Pointing-Pointer TaC surface structure preserved after long-term use in a wide temperature range. Black-Right-Pointing-Pointer Help to solve the ageing problem of metal catalysts. Black-Right-Pointing-Pointer Si film obtained has a similar crystal structure to that prepared by Ta catalyst.

  7. Synthesis of electro-active manganese oxide thin films by plasma enhanced chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Merritt, Anna R. [Energetics Research Division, Naval Air Warfare Center Weapons Division, China Lake, CA 93555 (United States); Rajagopalan, Ramakrishnan [Department of Engineering, The Pennsylvania State University, Dubois, PA 15801 (United States); Materials Research Institute, The Pennsylvania State University, University Park, PA 16802 (United States); Carter, Joshua D. [Energetics Research Division, Naval Air Warfare Center Weapons Division, China Lake, CA 93555 (United States)

    2014-04-01

    The good stability, cyclability and high specific capacitance of manganese oxide (MnO{sub x}) has recently promoted a growing interest in utilizing MnO{sub x} in asymmetric supercapacitor electrodes. Several literature reports have indicated that thin film geometries of MnO{sub x} provide specific capacitances that are much higher than bulk MnO{sub x} powders. Plasma enhanced chemical vapor deposition (PECVD) is a versatile technique for the production of metal oxide thin films with high purity and controllable thickness. In this work, MnO{sub x} thin films deposited by PECVD from a methylcyclopentadienyl manganese tricarbonyl precursor are presented and the effect of processing conditions on the quality of MnO{sub x} films is described. The film purity and oxidation state of the MnO{sub x} films were studied by Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. Preliminary electrochemical testing of MnO{sub x} films deposited on carbon fiber electrodes in aqueous electrolytes indicates that the PECVD synthesized films are electrochemically active. - Highlights: • Plasma enhanced chemical vapor deposition of manganese oxide thin films. • Higher plasma power and chamber pressure increase deposition rate. • Manganese oxide thin films are electrochemically active. • Best electrochemical performance observed for pure film with low stress • Lower capacitance observed at higher scan rates despite thin film geometry.

  8. Phase Equilibrium of TiO2 Nanocrystals in Flame-Assisted Chemical Vapor Deposition.

    Science.gov (United States)

    Liu, Changran; Camacho, Joaquin; Wang, Hai

    2018-01-19

    Nano-scale titanium oxide (TiO 2 ) is a material useful for a wide range of applications. In a previous study, we showed that TiO 2 nanoparticles of both rutile and anatase crystal phases could be synthesized over the size range of 5 to 20 nm in flame-assisted chemical vapor deposition. Rutile was unexpectedly dominant in oxygen-lean synthesis conditions, whereas anatase is the preferred phase in oxygen-rich gases. The observation is in contrast to the 14 nm rutile-anatase crossover size derived from the existing crystal-phase equilibrium model. In the present work, we made additional measurements over a wider range of synthesis conditions; the results confirm the earlier observations. We propose an improved model for the surface energy that considers the role of oxygen desorption at high temperatures. The model successfully explains the observations made in the current and previous work. The current results provide a useful path to designing flame-assisted chemical vapor deposition of TiO 2 nanocrystals with controllable crystal phases. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Patterned growth of carbon nanotubes obtained by high density plasma chemical vapor deposition

    Science.gov (United States)

    Mousinho, A. P.; Mansano, R. D.

    2015-03-01

    Patterned growth of carbon nanotubes by chemical vapor deposition represents an assembly approach to place and orient nanotubes at a stage as early as when they are synthesized. In this work, the carbon nanotubes were obtained at room temperature by High Density Plasmas Chemical Vapor Deposition (HDPCVD) system. This CVD system uses a new concept of plasma generation, where a planar coil coupled to an RF system for plasma generation was used with an electrostatic shield for plasma densification. In this mode, high density plasmas are obtained. We also report the patterned growth of carbon nanotubes on full 4-in Si wafers, using pure methane plasmas and iron as precursor material (seed). Photolithography processes were used to pattern the regions on the silicon wafers. The carbon nanotubes were characterized by micro-Raman spectroscopy, the spectra showed very single-walled carbon nanotubes axial vibration modes around 1590 cm-1 and radial breathing modes (RBM) around 120-400 cm-1, confirming that high quality of the carbon nanotubes obtained in this work. The carbon nanotubes were analyzed by atomic force microscopy and scanning electron microscopy too. The results showed that is possible obtain high-aligned carbon nanotubes with patterned growth on a silicon wafer with high reproducibility and control.

  10. 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

  11. On microscopic simulations of systems with model chemical reactions

    International Nuclear Information System (INIS)

    Gorecki, J.; Gorecka, J.N.

    1998-01-01

    Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

  12. Chemical vapor deposition. Volume 2. 1975--July, 1978 (a bibliography with abstracts). Report for 1975--July 1978

    International Nuclear Information System (INIS)

    Smith, M.F.

    1978-07-01

    Research on chemical vapor deposition of carbon, carbides, ceramics, metals, and glasses are cited. Applications of this process include optical coatings, semiconducting films, laser materials, solar cells, composite fabrication, and nuclear reactor material fabrication. The physical, mechanical, and chemical properties of these coatings are covered

  13. Chemical vapor deposition of Si/SiC nano-multilayer thin films

    International Nuclear Information System (INIS)

    Weber, A.; Remfort, R.; Woehrl, N.; Assenmacher, W.; Schulz, S.

    2015-01-01

    Stoichiometric SiC films were deposited with the commercially available single source precursor Et_3SiH by classical thermal chemical vapor deposition (CVD) as well as plasma-enhanced CVD at low temperatures in the absence of any other reactive gases. Temperature-variable deposition studies revealed that polycrystalline films containing different SiC polytypes with a Si to carbon ratio of close to 1:1 are formed at 1000 °C in thermal CVD process and below 100 °C in the plasma-enhanced CVD process. The plasma enhanced CVD process enables the reduction of residual stress in the deposited films and offers the deposition on temperature sensitive substrates in the future. In both deposition processes the film thickness can be controlled by variation of the process parameters such as the substrate temperature and the deposition time. The resulting material films were characterized with respect to their chemical composition and their crystallinity using scanning electron microscope, energy dispersive X-ray spectroscopy (XRD), atomic force microscopy, X-ray diffraction, grazing incidence X-ray diffraction, secondary ion mass spectrometry and Raman spectroscopy. Finally, Si/SiC multilayers of up to 10 individual layers of equal thickness (about 450 nm) were deposited at 1000 °C using Et_3SiH and SiH_4. The resulting multilayers features amorphous SiC films alternating with Si films, which feature larger crystals up to 300 nm size as measured by transmission electron microscopy as well as by XRD. XRD features three distinct peaks for Si(111), Si(220) and Si(311). - Highlights: • Stoichiometric silicon carbide films were deposited from a single source precursor. • Thermal as well as plasma-enhanced chemical vapor deposition was used. • Films morphology, crystallinity and chemical composition were characterized. • Silicon/silicon carbide multilayers of up to 10 individual nano-layers were deposited.

  14. High-temperature stability of chemically vapor-deposited tungsten-silicon couples rapid thermal annealed in ammonia and argon

    International Nuclear Information System (INIS)

    Broadbent, E.K.; Morgan, A.E.; Flanner, J.M.; Coulman, B.; Sadana, D.K.; Burrow, B.J.; Ellwanger, R.C.

    1988-01-01

    A rapid thermal anneal (RTA) in an NH 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 0 C in NH 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 (≥1000 0 C) RTA in Ar completely converted W into the low resistivity (31 μΩ cm) tetragonal WSi 2 phase. In contrast, after a prior 900 0 C RTA in NH 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 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 0 C NH 3 anneal. The NH 3 -treated W film acted as a diffusion barrier in an Al/W/Si contact metallurgy up to at least 550 0 C, at which point some increase in contact resistance was measured

  15. 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.

  16. Fractal sets generated by chemical reactions discrete chaotic dynamics

    International Nuclear Information System (INIS)

    Gontar, V.; Grechko, O.

    2007-01-01

    Fractal sets composed by the parameters values of difference equations derived from chemical reactions discrete chaotic dynamics (DCD) and corresponding to the sequences of symmetrical patterns were obtained in this work. Examples of fractal sets with the corresponding symmetrical patterns have been presented

  17. Mapping students' ideas about chemical reactions at different educational levels

    Science.gov (United States)

    Yan, Fan

    Understanding chemical reactions is crucial in learning chemistry at all educational levels. Nevertheless, research in science education has revealed that many students struggle to understand chemical processes. Improving teaching and learning about chemical reactions demands that we develop a clearer understanding of student reasoning in this area and of how this reasoning evolves with training in the discipline. Thus, we have carried out a qualitative study using semi-structured interviews as the main data collection tool to explore students reasoning about reaction mechanism and causality. The participants of this study included students at different levels of training in chemistry: general chemistry students (n=22), organic chemistry students (n=16), first year graduate students (n=13) and Ph.D. candidates (n=14). We identified major conceptual modes along critical dimensions of analysis, and illustrated common ways of reasoning using typical cases. Main findings indicate that although significant progress is observed in student reasoning in some areas, major conceptual difficulties seem to persist even at the more advanced educational levels. In addition, our findings suggest that students struggle to integrate important concepts when thinking about mechanism and causality in chemical reactions. The results of our study are relevant to chemistry educators interested in learning progressions, assessment, and conceptual development.

  18. Chemical Reaction Engineering: Current Status and Future Directions.

    Science.gov (United States)

    Dudukovic, M. P.

    1987-01-01

    Describes Chemical Reaction Engineering (CRE) as the discipline that quantifies the interplay of transport phenomena and kinetics in relating reactor performance to operating conditions and input variables. Addresses the current status of CRE in both academic and industrial settings and outlines future trends. (TW)

  19. 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.

  20. 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.

  1. 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...

  2. 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...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

  3. Reduced thermal budget processing of Y--Ba--Cu--O high temperature superconducting thin films by metalorganic chemical vapor deposition

    International Nuclear Information System (INIS)

    Singh, R.; Sinha, S.; Hsu, N.J.; Ng, J.T.C.; Chou, P.; Thakur, R.P.S.; Narayan, J.

    1991-01-01

    Metalorganic chemical vapor deposition (MOCVD) has the potential of emerging as a viable technique to fabricate ribbons, tapes, coated wires, and the deposition of films of high temperature superconductors, and related materials. As a reduced thermal budget processing technique, rapid isothermal processing (RIP) based on incoherent radiation as the source of energy can be usefully coupled to conventional MOCVD. In this paper we report on the deposition and characterization of high quality superconducting thin films of Y--Ba--Cu--O (YBCO) on MgO and SrTiO 3 substrates by RIP assisted MOCVD. By using a mixture of N 2 O and O 2 as the oxygen source films deposited initially at 600 degree C for 1 min and then at 740 degree C for 30 min are primarily c-axis oriented and with zero resistance being observed at 84 and 89 K for MgO and SrTiO 3 substrates, respectively. The zero magnetic field current densities at 77 K for MgO and SrTiO 3 substrates are 1.2x10 6 and 1.5x10 6 A/cm 2 , respectively. It is envisaged that high energy photons from the incoherent light source and the use of a mixture of N 2 O and O 2 as the oxygen source, assist chemical reactions and lower overall thermal budget for processing of these films

  4. Molecular dynamics simulation of chemical vapor deposition of amorphous carbon. Dependence on H/C ratio of source gas

    International Nuclear Information System (INIS)

    Ito, Atsushi M.; Takayama, Arimichi; Nakamura, Hiroaki; Saito, Seiki; Ohno, Noriyasu; Kajita, Shin

    2011-01-01

    By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen atoms to the number of carbon atoms in a source gas, on the deposition process. In the present simulation, the following two source gas conditions were tested: one was that the source gas was injected as isolated carbon and hydrogen atoms, and the other was that the source gas was injected as hydrocarbon molecules. Under the former condition, we found that as the source H/C ratio increases, the deposition rate of carbon atoms decreases exponentially. This exponential decrease in the deposition rate with increasing source H/C ratio agrees with experimental data. However, under the latter molecular source condition, the deposition rate did not decrease exponentially because of a chemical reaction peculiar to the type of hydrocarbon in the source gas. (author)

  5. 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.

  6. Diabatic models with transferrable parameters for generalized chemical reactions

    International Nuclear Information System (INIS)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2017-01-01

    Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

  7. Flow-Injection Responses of Diffusion Processes and Chemical Reactions

    DEFF Research Database (Denmark)

    Andersen, Jens Enevold Thaulov

    2000-01-01

    tool of automated analytical chemistry. The need for an even lower consumption of chemicals and for computer analysis has motivated a study of the FIA peak itself, that is, a theoretical model was developed, that provides detailed knowledge of the FIA profile. It was shown that the flow in a FIA...... manifold may be characterised by a diffusion coefficient that depends on flow rate, denoted as the kinematic diffusion coefficient. The description was applied to systems involving species of chromium, both in the case of simple diffusion and in the case of chemical reactions. It is suggested that it may...... 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....

  8. Single-molecule chemical reactions on DNA origami

    DEFF Research Database (Denmark)

    Voigt, Niels Vinther; Tørring, Thomas; Rotaru, Alexandru

    2010-01-01

    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...... 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...

  9. Coupling between solute transport and chemical reactions models

    International Nuclear Information System (INIS)

    Samper, J.; Ajora, C.

    1993-01-01

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

  10. The impact of hydrogen and oxidizing impurities in chemical vapor deposition of graphene on copper

    Science.gov (United States)

    Choubak, Saman

    Graphene, the single-atom layer of carbon, has attracted scientists and technologists due to its outstanding physical and opto/electronic properties. The use of graphene in practical applications requires a reliable and cost-effective method to produce large area graphene films with low defects and controlled thicknesses. Direct growth of graphene using chemical vapor deposition (CVD) on copper, in which carbonaceous gaseous species react with the metal substrate in the presence of hydrogen at high temperatures (850-1100° C), led to high coverage of high quality graphene, opening up a promising future for methods of this type and a large step towards commercial realization of graphene products. The present thesis deals with the synthesis of graphene via low pressure CVD (LP-CVD) on copper catalyst using methane as the carbon precursor. The focus is mainly on the determination of the role of hydrogen and oxidizing impurities during graphene formation with an ultimate purpose: to elucidate a viable and reproducible method for the production of high quality graphene films compatible with industrial manufacturing processes. The role of molecular hydrogen in graphene CVD is explored in the first part of the thesis. Few studies claimed that molecular hydrogen etches graphene films on copper by conducting annealing experiments. On the other hand, we speculated that this graphene etching reaction is due to the presence of trace amount of oxygen in the furnace atmosphere. Thus, we took another approach and designed systematic annealing experiments to investigate the role of hydrogen in the etching reaction of graphene on copper foils. No evidence of graphene etching on copper was observed when purified ultra high purity (UHP) hydrogen was used at 825 °C and 500 mTorr. Nevertheless, graphene films exposed to the unpurified UHP hydrogen were etched due to the presence of oxidizing impurities. Our results show that hydrogen is not responsible for graphene etching reaction

  11. Cellular automaton model of coupled mass transport and chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.

    1994-01-01

    Mass transport, coupled with chemical reactions, is modelled as a cellular automaton in which solute molecules perform a random walk on a lattice and react according to a local probabilistic rule. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. The model is applied to the reactions a + b ↔c and a + b →c, where we observe interesting macroscopic effects resulting from microscopic fluctuations and spatial correlations between molecules. We also simulate autocatalytic reaction schemes displaying spontaneous formation of spatial concentration patterns. Finally, we propose and discuss the limitations of a simple model for mineral-solute interaction. (author) 5 figs., 20 refs

  12. 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.

  13. Chemical and morphological modifications of single layer graphene submitted to annealing in water vapor

    Science.gov (United States)

    Rolim, Guilherme Koszeniewski; Corrêa, Silma Alberton; Galves, Lauren Aranha; Lopes, João Marcelo J.; Soares, Gabriel Vieira; Radtke, Cláudio

    2018-01-01

    Modifications of single layer graphene transferred to SiO2/Si substrates resulting from annealing in water vapor were investigated. Near edge X-ray absorption fine structure spectroscopy evidenced graphene puckering between 400 and 500 °C. Synchrotron radiation based X-ray photoelectron spectroscopy showed variation of sp2 and sp3C bonding configurations specially in this same temperature range. Moreover, oxygen related functionalities are formed as a result of water vapor annealing. Based on these results and complementary Raman and nuclear reaction analysis, one distinguishes three different regimes of water interaction with graphene concerning modifications of the graphene layer. In the low temperature range (200-400 °C), no prominent modification of graphene itself is observed. At higher temperatures (400-500 °C), to accommodate newly formed oxygen functionalities, the flat and continuous sp2 bonding network of graphene is disrupted, giving rise to a puckered layer. For 600 °C and above, shrinking of graphene domains and a higher doping level take place.

  14. Reaction of mutualistic and granivorous ants to ulex elaiosome chemicals.

    Science.gov (United States)

    Gammans, Nicola; Bullock, James M; Gibbons, Hannah; Schönrogge, Karsten

    2006-09-01

    It has been proposed that chemicals on plant elaiosomes aid seed detection by seed-dispersing ants. We hypothesized that the chemical interaction between ants and elaiosomes is more intimate than a generic attraction, and that elaiosome chemicals will attract mutualistic but not granivorous ant species. We investigated this by using two gorse species, Ulex minor and U. europaeus, and two associated ant species from European heathlands, the mutualist Myrmica ruginodis and the granivore Tetramorium caespitum. Behavioral studies were conducted with laboratory nests and foraging arenas. Both ants will take Ulex seeds, but while M. ruginodis showed increased antennation toward ether extracts of elaiosome surface chemicals compared with controls, T. caespitum showed no response. Elaiosome extracts were separated into seven lipid fractions. M. ruginodis showed increased antennation only toward the diglyceride fractions of both Ulex species, whereas T. caespitum showed no consistent reaction. This indicates that M. ruginodis can detect the elaiosome by responding to its surface chemicals, but T. caespitum is unresponsive to these chemicals. Responses to surface chemicals could increase the rate of seed detection in the field, and so these results suggest that Ulex elaiosomes produce chemicals that facilitate attraction of mutualistic rather than granivorous ant species. This could reduce seed predation and increase Ulex fitness.

  15. 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

  16. Suitable alkaline for graphene peeling grown on metallic catalysts using chemical vapor deposition

    International Nuclear Information System (INIS)

    Karamat, S.; Sonuşen, S.; Çelik, Ü.; Uysallı, Y.; Oral, A.

    2016-01-01

    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)_2. Ba(OH)_2 is not advisable because of the residues left on the graphene surface which would further trapped in between graphene and SiO_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)_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_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)_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

  17. Cellular automaton model of mass transport with chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.; Blankleider, B.

    1993-10-01

    The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes advection and diffusion in a simple way, and as no restriction is placed on the number of particles at a lattice site, it is also able to describe a wide variety of chemical reactions. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. Simulations on one-and two-dimensional lattices show that the discrete model can be used to approximate the solutions of the continuum equations. We discuss discrepancies which arise from correlations between molecules and how these discrepancies disappear as the continuum limit is approached. Of particular interest are simulations displaying long-time behaviour which depends on long-wavelength statistical fluctuations not accounted for by the standard equations. The model is applied to the reactions a + b ↔ c and a + b → c with homogeneous and inhomogeneous initial conditions as well as to systems subject to autocatalytic reactions and displaying spontaneous formation of spatial concentration patterns. (author) 9 figs., 34 refs

  18. Direct single-molecule dynamic detection of chemical reactions.

    Science.gov (United States)

    Guan, Jianxin; Jia, Chuancheng; Li, Yanwei; Liu, Zitong; Wang, Jinying; Yang, Zhongyue; Gu, Chunhui; Su, Dingkai; Houk, Kendall N; Zhang, Deqing; Guo, Xuefeng

    2018-02-01

    Single-molecule detection can reveal time trajectories and reaction pathways of individual intermediates/transition states in chemical reactions and biological processes, which is of fundamental importance to elucidate their intrinsic mechanisms. We present a reliable, label-free single-molecule approach that allows us to directly explore the dynamic process of basic chemical reactions at the single-event level by using stable graphene-molecule single-molecule junctions. These junctions are constructed by covalently connecting a single molecule with a 9-fluorenone center to nanogapped graphene electrodes. For the first time, real-time single-molecule electrical measurements unambiguously show reproducible large-amplitude two-level fluctuations that are highly dependent on solvent environments in a nucleophilic addition reaction of hydroxylamine to a carbonyl group. Both theoretical simulations and ensemble experiments prove that this observation originates from the reversible transition between the reactant and a new intermediate state within a time scale of a few microseconds. These investigations open up a new route that is able to be immediately applied to probe fast single-molecule physics or biophysics with high time resolution, making an important contribution to broad fields beyond reaction chemistry.

  19. 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. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  20. Application of the chemical vapor-etching in polycrystalline silicon solar cells

    International Nuclear Information System (INIS)

    Ben Rabha, M.; Saadoun, M.; Boujmil, M.F.; Bessais, B.; Ezzaouia, H.; Bennaceur, R.

    2005-01-01

    This paper reports a study of the application of chemical vapor-etching (CVE) for the rear surface and in the emitter of polycrystalline silicon (pc-Si) solar cells. The CVE technique consists of exposing pc-Si wafers to a mixture of HF/HNO 3 . This technique is used to groove the rear surface of the pc-Si wafers for acid vapors rich in HNO 3 (HNO 3 /HF > 1/4), in order to realize rear-buried metallic contacts (RBMC) and the formation of a porous silicon (PS) layer on the frontal surface of the cell for volume ratio of HNO 3 /HF = 1/7. A significant increase of the spectral response in the long wavelength range was observed when a RBMC is formed. This increase was attributed to the reduction of the effective thickness of the base of the cells and grain boundary Al gettering. The achievement of a PS layer on the emitter of the pc-Si cells passivates the surface and reduces the reflectivity. The dark I-V characteristics of pc-Si cells with emitter-based PS show an important reduction of the reverse current together with an improvement of the rectifying behaviour. The I-V characteristic under AM1.5 illumination shows an enhancement of both short circuit current density and fill factor. The internal quantum efficiency is improved, particularly in the short wavelengths region

  1. Liquid and vapor phase fluids visualization using an exciplex chemical sensor

    International Nuclear Information System (INIS)

    Kim, Jong Uk; Kim, Guang Hoon; Kim, Chang Bum; Suk, Hyyong

    2001-01-01

    Two dimensional slices of the cross-sectional distributions of fuel images in the combustion chamber were visualized quantitatively using a laser-induced exciplex (excited state complex) fluorescence technique. A new exciplex visualization system consisting of 5%DMA (N, N-dimethylaniline) · 5%1, 4,6-TMN (trimethylnaphthalene) in 90% isooctane (2,2,4-trimethylpentane) fuel was employed. In this method, the vapor phase was tagged by the monomer fluorescence while the liquid phase was tracked by the red-shifted exciplex fluorescence with good spectral and spatial resolution. The direct calibration of the fluorescence intensity as a function of the fluorescing dopant concentrations then permitted the determination of quantitative concentration maps of liquid and vapor phases in the fuel. The 308 nm (XeCl) line of the excimer laser was used to excite the doped molecules in the fuel and the resulting fluorescence images were obtained with an ICCD detector as a function time. In this paper, the spectroscopy of the exciplex chemical sensors as well as the optical diagnostic method of the fluid distribution is discussed in detail.

  2. A predictive model for the chemical vapor deposition of polysilicon in a cold wall, rapid thermal system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Trachtenberg, I.; Edgar, T.F. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1994-06-01

    The chemical vapor deposition of polysilicon from thermally activated silane in a cold wall, single-wafer rapid thermal system was studied by experimentation at a variety of low pressure conditions, including very high temperatures. The effect of diluent gas on polysilicon deposition rates was examined using hydrogen, helium, and krypton. A mass-transfer model for the chemical vapor deposition of polysilicon in a cold wall, rapid thermal system was developed. This model was used to produce an empirical rate expression for silicon deposition from silane by regressing kinetic parameters to fit experimental data. The resulting model provided accurate predictions over widely varying conditions in the experimental data.

  3. 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.

  4. Coating of carbon short fibers with thin ceramic layers by chemical vapor deposition

    International Nuclear Information System (INIS)

    Hackl, Gerrit; Gerhard, Helmut; Popovska, Nadejda

    2006-01-01

    Carbon short fiber bundles with a length of 6 mm were uniformly coated using specially designed, continuous chemical vapor deposition (CVD) equipment. Thin layers of titanium nitride, silicon nitride (SiC) and pyrolytic carbon (pyC) were deposited onto several kilograms of short fibers in this large scale CVD reactor. Thermo-gravimetric analyses and scanning electron microscopy investigations revealed layer thicknesses between 20 and 100 nm on the fibers. Raman spectra of pyC coated fibers show a change of structural order depending on the CVD process parameters. For the fibers coated with SiC, Raman investigations showed a deposition of amorphous SiC. The coated carbon short fibers will be applied as reinforcing material in composites with ceramic and metallic matrices

  5. Chemical-vapor-infiltrated silicon nitride, boron nitride, and silicon carbide matrix composites

    International Nuclear Information System (INIS)

    Ventri, R.D.; Galasso, F.S.

    1990-01-01

    This paper reports composites of carbon/chemical-vapor-deposited (CVD) Si 3 N 4 , carbon/CVD BN, mullite/CVD SiC, and SiC yarn/CVD SiC prepared to determine if there were inherent toughness in these systems. The matrices were deposited at high enough temperatures to ensure that they were crystalline, which should make them more stable at high temperatures. The fiber-matrix bonding in the C/Si 3 N 4 composite appeared to be too strong; the layers of BN in the matrix of the C/BN were too weakly bonded; and the mullite/SiC composite was not as tough as the SiC/SiC composites. Only the SiC yarn/CVD SiC composite exhibited both strength and toughness

  6. Spiral growth of few-layer MoS{sub 2} by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Dong, X.; Yan, C.; Tomer, D.; Li, L., E-mail: lianli@uwm.edu [Department of Physics, University of Wisconsin, Milwaukee, Wisconsin 53211 (United States); Li, C. H. [Naval Research Laboratory, Washington, DC 20375 (United States)

    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 MoS{sub 2} during chemical vapor deposition on SiO{sub 2}/Si and epitaxial graphene/SiC substrates, and their physical and electronic properties. We determine the layer-dependence of the MoS{sub 2} 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.

  7. Controlled density of vertically aligned carbon nanotubes in a triode plasma chemical vapor deposition system

    International Nuclear Information System (INIS)

    Lim, Sung Hoon; Park, Kyu Chang; Moon, Jong Hyun; Yoon, Hyun Sik; Pribat, Didier; Bonnassieux, Yvan; Jang, Jin

    2006-01-01

    We report on the growth mechanism and density control of vertically aligned carbon nanotubes using a triode plasma enhanced chemical vapor deposition system. The deposition reactor was designed in order to allow the intermediate mesh electrode to be biased independently from the ground and power electrodes. The CNTs grown with a mesh bias of + 300 V show a density of ∼ 1.5 μm -2 and a height of ∼ 5 μm. However, CNTs do not grow when the mesh electrode is biased to - 300 V. The growth of CNTs can be controlled by the mesh electrode bias which in turn controls the plasma density and ion flux on the sample

  8. 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.

  9. Diameter control and emission properties of carbon nanotubes grown using chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Kaatz, F.H.; Siegal, M.P.; Overmyer, D.L.; Provencio, P.P.; Jackson, J.L

    2003-01-15

    We grow multiwalled carbon nanotubes (CNTs) via thermal chemical vapor deposition from a sputtered 4-nm-thick nickel catalyst film on a tungsten-coated silicon substrate. CNTs grow from a mixture of nitrogen and acetylene gases at temperatures ranging from 630 to 790 deg. C, resulting in CNT outer diameters of 5-350 nm. CNT diameters increase exponentially with temperature. These results define regimes for template growth fabricated in catalytically active anodized aluminum oxide (AAO) with controlled pinhole sizes ranging from 10 to 50 nm. We measure a threshold electron emission field of 3 V/{mu}m and a field enhancement factor {beta}=5230 on randomly oriented 10-nm diameter CNTs.

  10. Diameter control and emission properties of carbon nanotubes grown using chemical vapor deposition

    International Nuclear Information System (INIS)

    Kaatz, F.H.; Siegal, M.P.; Overmyer, D.L.; Provencio, P.P.; Jackson, J.L.

    2003-01-01

    We grow multiwalled carbon nanotubes (CNTs) via thermal chemical vapor deposition from a sputtered 4-nm-thick nickel catalyst film on a tungsten-coated silicon substrate. CNTs grow from a mixture of nitrogen and acetylene gases at temperatures ranging from 630 to 790 deg. C, resulting in CNT outer diameters of 5-350 nm. CNT diameters increase exponentially with temperature. These results define regimes for template growth fabricated in catalytically active anodized aluminum oxide (AAO) with controlled pinhole sizes ranging from 10 to 50 nm. We measure a threshold electron emission field of 3 V/μm and a field enhancement factor β=5230 on randomly oriented 10-nm diameter CNTs

  11. Metalorganic chemical vapor deposition of ZnO:N using NO as dopant

    International Nuclear Information System (INIS)

    Dangbegnon, J.K.; Talla, K.; Roro, K.T.; Botha, J.R.

    2009-01-01

    Highly c-axis orientated ZnO was grown by metal organic chemical vapor deposition (MOCVD) using NO as both oxidant and nitrogen dopant source. The properties of the deposited material are investigated by X-ray diffraction to study the crystalline quality of the thin films. Photoluminescence measurements are used to determine the optical properties of the material as a function of VI/II ratio and post growth-annealing temperature. Two transitions appear at 3.228 and 3.156 eV and are interpreted as involving active nitrogen acceptors. An increase in the NO flow increases the concentration of nitrogen in the films, which are activated by subsequent annealing at 600 deg. C in an oxygen ambient.

  12. Metalorganic chemical vapor deposition of ZnO:N using NO as dopant

    Energy Technology Data Exchange (ETDEWEB)

    Dangbegnon, J.K., E-mail: JulienKouadio.Dangbegnon@nmmu.ac.z [Department of Physics, PO Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa); Talla, K.; Roro, K.T.; Botha, J.R. [Department of Physics, PO Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa)

    2009-12-01

    Highly c-axis orientated ZnO was grown by metal organic chemical vapor deposition (MOCVD) using NO as both oxidant and nitrogen dopant source. The properties of the deposited material are investigated by X-ray diffraction to study the crystalline quality of the thin films. Photoluminescence measurements are used to determine the optical properties of the material as a function of VI/II ratio and post growth-annealing temperature. Two transitions appear at 3.228 and 3.156 eV and are interpreted as involving active nitrogen acceptors. An increase in the NO flow increases the concentration of nitrogen in the films, which are activated by subsequent annealing at 600 deg. C in an oxygen ambient.

  13. Surface modification of titanium membrane by chemical vapor deposition and its electrochemical self-cleaning

    International Nuclear Information System (INIS)

    Li, X.W.; Li, J.X.; Gao, C.Y.; Chang, M.

    2011-01-01

    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 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.

  14. 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.

  15. Characterization of photoluminescent europium doped yttrium oxide thin-films prepared by metallorganic chemical vapor deposition

    International Nuclear Information System (INIS)

    McKittrick, J.; Bacalski, C.F.; Hirata, G.A.; Hubbard, K.M.; Pattillo, S.G.; Salazar, K.V.; Trkula, M.

    1998-01-01

    Europium doped yttrium oxide, (Y 1-x Eu x ) 2 O 3 , thin-films were deposited on silicon and sapphire substrates by metallorganic chemical vapor deposition (MOCVD). The films were grown in a MOCVD chamber reacting yttrium and europium tris(2,2,6,6-tetramethyl-3,5,-heptanedionates) precursors in an oxygen atmosphere at low pressures (5 Torr) and low substrate temperatures (500--700 C). The films deposited at 500 C were flat and composed of nanocrystalline regions of cubic Y 2 O 3 , grown in a textured [100] or [110] orientation to the substrate surface. Films deposited at 600 C developed from the flat, nanocrystalline morphology into a plate-like growth morphology oriented in the [111] with increasing deposition time. Monoclinic Y 2 O 3 :Eu 3+ was observed in x-ray diffraction for deposition temperatures ≥600 C on both (111) Si and (001) sapphire substrates. This was also confirmed by the photoluminescent emission spectra

  16. Comparative study of tantalum deposition by chemical vapor deposition and electron beam vacuum evaporation

    International Nuclear Information System (INIS)

    Spitz, J.; Chevallier, J.

    1975-01-01

    The coating by tantalum of steel parts has been carried out by the two following methods: chemical vapor deposition by hydrogen reduction of TaCl 5 (temperature=1100 deg C, pressure=200 mmHg, H 2 /TaCl 5 =10); electron beam vacuum evaporation. In this case Ta was firstly condensed by ion plating (P(Ar)=5x10 -3 up to 2x10 -2 mmHg; U(c)=3 to -4kV and J(c)=0.2 to 1mAcm -2 ) in order to ensure a good adhesion between deposit and substrate; then by vacuum condensation (substrate temperature: 300 to 650 deg C) to ensure that the coating is impervious to HCl an H 2 SO 4 acids. The advantages and inconveniences of each method are discussed [fr

  17. High Current Emission from Patterned Aligned Carbon Nanotubes Fabricated by Plasma-Enhanced Chemical Vapor Deposition

    Science.gov (United States)

    Cui, Linfan; Chen, Jiangtao; Yang, Bingjun; Jiao, Tifeng

    2015-12-01

    Vertically, carbon nanotube (CNT) arrays were successfully fabricated on hexagon patterned Si substrates through radio frequency plasma-enhanced chemical vapor deposition using gas mixtures of acetylene (C2H2) and hydrogen (H2) with Fe/Al2O3 catalysts. The CNTs were found to be graphitized with multi-walled structures. Different H2/C2H2 gas flow rate ratio was used to investigate the effect on CNT growth, and the field emission properties were optimized. The CNT emitters exhibited excellent field emission performance (the turn-on and threshold fields were 2.1 and 2.4 V/μm, respectively). The largest emission current could reach 70 mA/cm2. The emission current was stable, and no obvious deterioration was observed during the long-term stability test of 50 h. The results were relevant for practical applications based on CNTs.

  18. 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.

  19. Monatomic chemical-vapor-deposited graphene membranes bridge a half-millimeter-scale gap.

    Science.gov (United States)

    Lee, Choong-Kwang; Hwangbo, Yun; Kim, Sang-Min; Lee, Seoung-Ki; Lee, Seung-Mo; Kim, Seong-Su; Kim, Kwang-Seop; Lee, Hak-Joo; Choi, Byung-Ik; Song, Chang-Kyu; Ahn, Jong-Hyun; Kim, Jae-Hyun

    2014-03-25

    One of the main concerns in nanotechnology is the utilization of nanomaterials in macroscopic applications without losing their extreme properties. In an effort to bridge the gap between the nano- and macroscales, we propose a clever fabrication method, the inverted floating method (IFM), for preparing freestanding chemical-vapor-deposited (CVD) graphene membranes. These freestanding membranes were then successfully suspended over a gap a half-millimeter in diameter. To understand the working principle of IFM, high-speed photography and white light interferometry were used to characterize and analyze the deformation behaviors of the freestanding graphene membranes in contact with a liquid during fabrication. Some nanoscale configurations in the macroscopic graphene membranes were able to be characterized by simple optical microscopy. The proposed IFM is a powerful approach to investigating the macroscopic structures of CVD graphene and enables the exploitation of freestanding CVD graphene for device applications.

  20. Superconducting magnesium diboride coatings for radio frequency cavities fabricated by hybrid physical-chemical vapor deposition

    Science.gov (United States)

    Wolak, M. A.; Tan, T.; Krick, A.; Johnson, E.; Hambe, M.; Chen, Ke; Xi, X. X.

    2014-01-01

    We have investigated the coating of an inner surface of superconducting radio frequency cavities with a magnesium diboride thin film by hybrid physical-chemical vapor deposition (HPCVD). To simulate a 6 GHz rf cavity, a straight stainless steel tube of 1.5-inch inner diameter and a dummy stainless steel cavity were employed, on which small sapphire and metal substrates were mounted at different locations. The MgB2 films on these substrates showed uniformly good superconducting properties including Tc of 37-40 K, residual resistivity ratio of up to 14, and root-mean-square roughness Rq of 20-30 nm. This work demonstrates the feasibility of coating the interior of cylindrical and curved objects with MgB2 by the HPCVD technique, an important step towards superconducting rf cavities with MgB2 coating.

  1. Stress hysteresis and mechanical properties of plasma-enhanced chemical vapor deposited dielectric films

    Science.gov (United States)

    Thurn, Jeremy; Cook, Robert F.; Kamarajugadda, Mallika; Bozeman, Steven P.; Stearns, Laura C.

    2004-02-01

    A comprehensive survey is described of the responses of three plasma-enhanced chemical vapor deposited dielectric film systems to thermal cycling and indentation contact. All three films—silicon oxide, silicon nitride, and silicon oxy-nitride—exhibited significant nonequilibrium permanent changes in film stress on thermal cycling or annealing. The linear relationship between stress and temperature changed after the films were annealed at 300 °C, representing a structural alteration in the film reflecting a change in coefficient of thermal expansion or biaxial modulus. A double-substrate method was used to deduce both thermoelastic properties before and after the anneal of selected films and the results were compared with the modulus deconvoluted from small-scale depth-sensing indentation experiments (nanoindentation). Rutherford backscattering spectrometry and hydrogen forward scattering were used to deduce the composition of the films and it was found that all the films contained significant amounts of hydrogen.

  2. 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.

  3. One-step microwave plasma enhanced chemical vapor deposition (MW-PECVD) for transparent superhydrophobic surface

    Science.gov (United States)

    Thongrom, Sukrit; Tirawanichakul, Yutthana; Munsit, Nantakan; Deangngam, Chalongrat

    2018-02-01

    We demonstrate a rapid and environmental friendly fabrication technique to produce optically clear superhydrophobic surfaces using poly (dimethylsiloxane) (PDMS) as a sole coating material. The inert PDMS chain is transformed into a 3-D irregular solid network through microwave plasma enhanced chemical vapor deposition (MW-PECVD) process. Thanks to high electron density in the microwave-activated plasma, coating can be done in just a single step with rapid deposition rate, typically much shorter than 10 s. Deposited layers show excellent superhydrophobic properties with water contact angles of ∼170° and roll-off angles as small as ∼3°. The plasma-deposited films can be ultrathin with thicknesses under 400 nm, greatly diminishing the optical loss. Moreover, with appropriate coating conditions, the coating layer can even enhance the transmission over the entire visible spectrum due to a partial anti-reflection effect.

  4. Low-temperature synthesis of graphene on nickel foil by microwave plasma chemical vapor deposition

    International Nuclear Information System (INIS)

    Kim, Y.; Song, W.; Lee, S. Y.; Jeon, C.; Jung, W.; Kim, M.; Park, C.-Y.

    2011-01-01

    Microwave plasma chemical vapor deposition (MPCVD) was employed to synthesize high quality centimeter scale graphene film at low temperatures. Monolayer graphene was obtained by varying the gas mixing ratio of hydrogen and methane to 80:1. Using advantages of MPCVD, the synthesis temperature was decreased from 750 deg. C down to 450 deg. C. Optical microscopy and Raman mapping images exhibited that a large area monolayer graphene was synthesized regardless of the temperatures. Since the overall transparency of 89% and low sheet resistances ranging from 590 to 1855 Ω/sq of graphene films were achieved at considerably low synthesis temperatures, MPCVD can be adopted in manufacturing future large-area electronic devices based on graphene film.

  5. Low-temperature synthesis of graphene on nickel foil by microwave plasma chemical vapor deposition

    Science.gov (United States)

    Kim, Y.; Song, W.; Lee, S. Y.; Jeon, C.; Jung, W.; Kim, M.; Park, C.-Y.

    2011-06-01

    Microwave plasma chemical vapor deposition (MPCVD) was employed to synthesize high quality centimeter scale graphene film at low temperatures. Monolayer graphene was obtained by varying the gas mixing ratio of hydrogen and methane to 80:1. Using advantages of MPCVD, the synthesis temperature was decreased from 750 °C down to 450 °C. Optical microscopy and Raman mapping images exhibited that a large area monolayer graphene was synthesized regardless of the temperatures. Since the overall transparency of 89% and low sheet resistances ranging from 590 to 1855 Ω/sq of graphene films were achieved at considerably low synthesis temperatures, MPCVD can be adopted in manufacturing future large-area electronic devices based on graphene film.

  6. Stress hysteresis during thermal cycling of plasma-enhanced chemical vapor deposited silicon oxide films

    Science.gov (United States)

    Thurn, Jeremy; Cook, Robert F.

    2002-02-01

    The mechanical response of plasma-enhanced chemical vapor deposited SiO2 to thermal cycling is examined by substrate curvature measurement and depth-sensing indentation. Film properties of deposition stress and stress hysteresis that accompanied thermal cycling are elucidated, as well as modulus, hardness, and coefficient of thermal expansion. Thermal cycling is shown to result in major plastic deformation of the film and a switch from a compressive to a tensile state of stress; both athermal and thermal components of the net stress alter in different ways during cycling. A mechanism of hydrogen incorporation and release from as-deposited silanol groups is proposed that accounts for the change in film properties and state of stress.

  7. Characterization of Cr2O3 thin films obtained by chemical vapor deposition

    International Nuclear Information System (INIS)

    Pillis, M.F.; Galego, E.; Serna, M.M.; Correa, O.V.; Ramanathan, L.V.; Franco, A.C.

    2010-01-01

    The goal of this work was the synthesis and characterization of Cr 2 O 3 thin films, obtained by chemical vapor deposition, using chromium acetylacetonate as chromium precursor. The growth of the films was carried out in a conventional horizontal MOCVD equipment, under pressures varying from 2 to 10 mbar, and temperature of 600 deg C. It was observed that the growth of the films only occurs when oxygen is present in the atmosphere. Under growth pressures of 2 and 5 mbar the growth takes place but under 10 mbar of pressure the precursor is dragged and the growth does not occur. The characterization of the films was performed by using scanning electron microscopy and X-ray diffraction. The films presented a columnar structure, and thickness varying from 40 to 250 nm. The influence of some process parameters is discussed. (author)

  8. Structured nanocarbon on various metal foils by microwave plasma enhanced chemical vapor deposition

    International Nuclear Information System (INIS)

    Rius, G; Yoshimura, M

    2013-01-01

    We present a versatile process for the engineering of nanostructures made of crystalline carbon on metal foils. The single step process by microwave plasma-enhance chemical vapor deposition is demonstrated for various substrate materials, such as Ni or Cu. Either carbon nanotubes (CNT) or carbon nanowalls (CNW) are obtained under same growth conditions and without the need of additional catalyst. The use of spacer and insulator implies a certain control over the kind of allotropes that are obtained. High density and large surface area are morphological characteristics of the thus obtained C products. The possibility of application on many metals, and in the alloy composition, on as-delivered commercially available foils indicates that this strategy can be adapted to a bunch of specific applications, while the production of C nanostructures is of remarkable simplicity.

  9. Spin-Polarized Tunneling through Chemical Vapor Deposited Multilayer Molybdenum Disulfide.

    Science.gov (United States)

    Dankert, André; Pashaei, Parham; Kamalakar, M Venkata; Gaur, Anand P S; Sahoo, Satyaprakash; Rungger, Ivan; Narayan, Awadhesh; Dolui, Kapildeb; Hoque, Md Anamul; Patel, Ram Shanker; de Jong, Michel P; Katiyar, Ram S; Sanvito, Stefano; Dash, Saroj P

    2017-06-27

    The two-dimensional (2D) semiconductor molybdenum disulfide (MoS 2 ) has attracted widespread attention for its extraordinary electrical-, optical-, spin-, and valley-related properties. Here, we report on spin-polarized tunneling through chemical vapor deposited multilayer MoS 2 (∼7 nm) at room temperature in a vertically fabricated spin-valve device. A tunnel magnetoresistance (TMR) of 0.5-2% has been observed, corresponding to spin polarization of 5-10% in the measured temperature range of 300-75 K. First-principles calculations for ideal junctions result in a TMR up to 8% and a spin polarization of 26%. The detailed measurements at different temperature, bias voltages, and density functional theory calculations provide information about spin transport mechanisms in vertical multilayer MoS 2 spin-valve devices. These findings form a platform for exploring spin functionalities in 2D semiconductors and understanding the basic phenomena that control their performance.

  10. Thermal conductivity of ultra-thin chemical vapor deposited hexagonal boron nitride films

    International Nuclear Information System (INIS)

    Alam, M. T.; Haque, M. A.; Bresnehan, M. S.; Robinson, J. A.

    2014-01-01

    Thermal conductivity of freestanding 10 nm and 20 nm thick chemical vapor deposited hexagonal boron nitride films was measured using both steady state and transient techniques. The measured value for both thicknesses, about 100 ± 10 W m −1 K −1 , is lower than the bulk basal plane value (390 W m −1 K −1 ) due to the imperfections in the specimen microstructure. Impressively, this value is still 100 times higher than conventional dielectrics. Considering scalability and ease of integration, hexagonal boron nitride grown over large area is an excellent candidate for thermal management in two dimensional materials-based nanoelectronics

  11. Chemical vapor deposition of diamond onto iron based substrates. The use of barrier layers

    International Nuclear Information System (INIS)

    Weiser, P.S.; Prawer, S.

    1995-01-01

    When Fe is exposed to the plasma environment suitable for the chemical vapor deposition (CVD) of diamond, the surface is rapidly covered with a thick layer graphitic soot and C swiftly diffuses into the Fe substrate. Once the soot reaches a critical thickness, diamond films nucleate and grow on top of it. However, adhesion of the film to the substrate is poor due to the lack of structural integrity of the soot layer, A thin coating of TiN on the Fe can act to prevent diffusion and soot formation. Diamond readily grows upon the TiN via an a-C interface layer, but the a-C/TiN interface is weak and delamination occurs at this interface. In order to try and improve the adhesion, the use of a high dose Ti implant was investigated to replace the TiN coating. 7 refs., 6 figs

  12. 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.

  13. Development of polishing methods for Chemical Vapor Deposited Silicon Carbide mirrors for synchrotron radiation

    International Nuclear Information System (INIS)

    Fuchs, B.A.; Brown, N.J.

    1987-01-01

    Material properties of Chemical Vapor Deposited Silicon Carbide (CVD SiC) make it ideal for use in mirrors for synchrotron radiation experiments. We developed methods to grind and polish flat samples of CVD SiC down to measured surface roughness values as low as 1.1 Angstroms rms. We describe the processing details, including observations we made during trial runs with alternative processing recipes. We conclude that pitch polishing using progressively finer diamond abrasive, augmented with specific water based lubricants and additives, produces superior results. Using methods based on these results, a cylindrical and a toroidal mirror, each about 100 x 300mm, were respectively finished by Continental Optical and Frank Cooke, Incorporated. WYCO Interferometry shows these mirrors have surface roughness less than 5.7 Angstroms rms. These mirrors have been installed on the LLNL/UC X-ray Calibration and Standards Facility at the Stanford Synthrotron Radiation Laboratory

  14. Environmental effects on the tensile strength of chemically vapor deposited silicon carbide fibers

    Science.gov (United States)

    Bhatt, R. T.; Kraitchman, M. D.

    1985-01-01

    The room temperature and elevated temperature tensile strengths of commercially available chemically vapor-deposited (CVD) silicon carbide fibers were measured after 15 min heat treatment to 1600 C in various environments. These environments included oxygen, air, argon and nitrogen at one atmosphere and vacuum at 10/9 atmosphere. Two types of fibers were examined which differed in the SiC content of their carbon-rich coatings. Threshold temperature for fiber strength degradation was observed to be dependent on the as-received fiber-flaw structure, on the environment and on the coating. Fractographic analyses and flexural strength measurements indicate that tensile strength losses were caused by surface degradation. Oxidation of the surface coating is suggested as one possible degradation mechanism. The SiC fibers containing the higher percentage of SiC near the surface of the carbon-rich coating show better strength retention and higher elevated temperature strength.

  15. Morphology and structure of Ti-doped diamond films prepared by microwave plasma chemical vapor deposition

    Science.gov (United States)

    Liu, Xuejie; Lu, Pengfei; Wang, Hongchao; Ren, Yuan; Tan, Xin; Sun, Shiyang; Jia, Huiling

    2018-06-01

    Ti-doped diamond films were deposited through a microwave plasma chemical vapor deposition (MPCVD) system for the first time. The effects of the addition of Ti on the morphology, microstructure and quality of diamond films were systematically investigated. Secondary ion mass spectrometry results show that Ti can be added to diamond films through the MPCVD system using tetra n-butyl titanate as precursor. The spectra from X-ray diffraction, Raman spectroscopy, and X-ray photoelectron spectroscopy and the images from scanning electron microscopy of the deposited films indicate that the diamond phase clearly exists and dominates in Ti-doped diamond films. The amount of Ti added obviously influences film morphology and the preferred orientation of the crystals. Ti doping is beneficial to the second nucleation and the growth of the (1 1 0) faceted grains.

  16. Observation of Zn vacancies in ZnO grown by chemical vapor transport

    Energy Technology Data Exchange (ETDEWEB)

    Tuomisto, F.; Saarinen, K. [Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015 TKK (Finland); Grasza, K.; Mycielski, A. [Institute of Physics, Polish Academy of Sciences, Lotnikow 32/46, 02-668 Warsaw (Poland)

    2006-03-15

    We have used positron annihilation spectroscopy to study the vacancy defects in ZnO crystals grown by both the conventional and contactless chemical vapor transport (CVT and CCVT). Our results show that Zn vacancies or Zn vacancy related defects are present in as-grown ZnO, irrespective of the growth method. Zn vacancies are observed in CVT-grown undoped ZnO and (Zn,Mn)O. The Zn vacancies present in undoped CCVT-ZnO are the dominant negatively charged point defect in the material. Doping the material with As introduces also Zn vacancy-related defect complexes with larger open volume. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Surface modification of titanium membrane by chemical vapor deposition and its electrochemical self-cleaning

    Energy Technology Data Exchange (ETDEWEB)

    Li, X.W., E-mail: lynnww@sohu.com [School of Electronic and Information Engieering, Tianjin university, Tianjin, 300072 (China); School of Electronics Information Engieering, Tianjin University of Technology, Tianjin, 300384 (China); Li, J.X. [Tianjin Polytechnic University, Tianjin 300160 (China); Gao, C.Y. [Chinese Peoples Armed Police Forces Academy, Langfang 065000 (China); Chang, M. [School of Electronic and Information Engieering, Tianjin university, Tianjin, 300072 (China); School of Electronics Information Engieering, Tianjin University of Technology, Tianjin, 300384 (China)

    2011-10-15

    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 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.

  18. Effects of etchants in the transfer of chemical vapor deposited graphene

    Science.gov (United States)

    Wang, M.; Yang, E. H.; Vajtai, R.; Kono, J.; Ajayan, P. M.

    2018-05-01

    The quality of graphene can be strongly modified during the transfer process following chemical vapor deposition (CVD) growth. Here, we transferred CVD-grown graphene from a copper foil to a SiO2/Si substrate using wet etching with four different etchants: HNO3, FeCl3, (NH4)2S2O8, and a commercial copper etchant. We then compared the quality of graphene after the transfer process in terms of surface modifications, pollutions (residues and contaminations), and electrical properties (mobility and density). Our tests and analyses showed that the commercial copper etchant provides the best structural integrity, the least amount of residues, and the smallest doping carrier concentration.

  19. Superconducting magnesium diboride coatings for radio frequency cavities fabricated by hybrid physical-chemical vapor deposition

    Directory of Open Access Journals (Sweden)

    M. A. Wolak

    2014-01-01

    Full Text Available We have investigated the coating of an inner surface of superconducting radio frequency cavities with a magnesium diboride thin film by hybrid physical-chemical vapor deposition (HPCVD. To simulate a 6 GHz rf cavity, a straight stainless steel tube of 1.5-inch inner diameter and a dummy stainless steel cavity were employed, on which small sapphire and metal substrates were mounted at different locations. The MgB_{2} films on these substrates showed uniformly good superconducting properties including T_{c} of 37–40 K, residual resistivity ratio of up to 14, and root-mean-square roughness R_{q} of 20–30 nm. This work demonstrates the feasibility of coating the interior of cylindrical and curved objects with MgB_{2} by the HPCVD technique, an important step towards superconducting rf cavities with MgB_{2} coating.

  20. 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.

  1. Mass-Spectrometric Studies of Catalytic Chemical Vapor Deposition Processes of Organic Silicon Compounds Containing Nitrogen

    Science.gov (United States)

    Morimoto, Takashi; Ansari, S. G.; Yoneyama, Koji; Nakajima, Teppei; Masuda, Atsushi; Matsumura, Hideki; Nakamura, Megumi; Umemoto, Hironobu

    2006-02-01

    The mechanism of catalytic chemical vapor deposition (Cat-CVD) processes for hexamethyldisilazane (HMDS) and trisdimethylaminosilane (TDMAS), which are used as source gases to prepare SiNx or SiCxNy films, was studied using three different mass spectrometric techniques: ionization by Li+ ion attachment, vacuum-ultraviolet radiation and electron impact. The results for HMDS show that Si-N bonds dissociate selectively, although Si-C bonds are weaker, and (CH3)3SiNH should be one of the main precursors of deposited films. This decomposition mechanism did not change when NH3 was introduced, but the decomposition efficiency was slightly increased. Similar results were obtained for TDMAS.

  2. Regression Methods for Virtual Metrology of Layer Thickness in Chemical Vapor Deposition

    DEFF Research Database (Denmark)

    Purwins, Hendrik; Barak, Bernd; Nagi, Ahmed

    2014-01-01

    The quality of wafer production in semiconductor manufacturing cannot always be monitored by a costly physical measurement. Instead of measuring a quantity directly, it can be predicted by a regression method (Virtual Metrology). In this paper, a survey on regression methods is given to predict...... average Silicon Nitride cap layer thickness for the Plasma Enhanced Chemical Vapor Deposition (PECVD) dual-layer metal passivation stack process. Process and production equipment Fault Detection and Classification (FDC) data are used as predictor variables. Various variable sets are compared: one most...... algorithm, and Support Vector Regression (SVR). On a test set, SVR outperforms the other methods by a large margin, being more robust towards changes in the production conditions. The method performs better on high-dimensional multivariate input data than on the most predictive variables alone. Process...

  3. Direct Growth of Graphene on Silicon by Metal-Free Chemical Vapor Deposition

    Science.gov (United States)

    Tai, Lixuan; Zhu, Daming; Liu, Xing; Yang, Tieying; Wang, Lei; Wang, Rui; Jiang, Sheng; Chen, Zhenhua; Xu, Zhongmin; Li, Xiaolong

    2018-06-01

    The metal-free synthesis of graphene on single-crystal silicon substrates, the most common commercial semiconductor, is of paramount significance for many technological applications. In this work, we report the growth of graphene directly on an upside-down placed, single-crystal silicon substrate using metal-free, ambient-pressure chemical vapor deposition. By controlling the growth temperature, in-plane propagation, edge-propagation, and core-propagation, the process of graphene growth on silicon can be identified. This process produces atomically flat monolayer or bilayer graphene domains, concave bilayer graphene domains, and bulging few-layer graphene domains. This work would be a significant step toward the synthesis of large-area and layer-controlled, high-quality graphene on single-crystal silicon substrates. [Figure not available: see fulltext.

  4. Diameter Tuning of β-Ga2O3 Nanowires Using Chemical Vapor Deposition Technique.

    Science.gov (United States)

    Kumar, Mukesh; Kumar, Vikram; Singh, R

    2017-12-01

    Diameter tuning of [Formula: see text]-Ga 2 O 3 nanowires using chemical vapor deposition technique have been investigated under various experimental conditions. Diameter of root grown [Formula: see text]-Ga 2 O 3 nanowires having monoclinic crystal structure is tuned by varying separation distance between metal source and substrate. Effect of gas flow rate and mixer ratio on the morphology and diameter of nanowires has been studied. Nanowire diameter depends on growth temperature, and it is independent of catalyst nanoparticle size at higher growth temperature (850-900 °C) as compared to lower growth temperature (800 °C). These nanowires show changes in structural strain value with change in diameter. Band-gap of nanowires increases with decrease in the diameter.

  5. Growth of GaN micro/nanolaser arrays by chemical vapor deposition.

    Science.gov (United States)

    Liu, Haitao; Zhang, Hanlu; Dong, Lin; Zhang, Yingjiu; Pan, Caofeng

    2016-09-02

    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.

  6. Synthesis of Y-Tip Graphitic Nanoribbons from Alcohol Catalytic Chemical Vapor Deposition on Piezoelectric Substrate

    Directory of Open Access Journals (Sweden)

    Zainab Yunusa

    2015-01-01

    Full Text Available We report the synthesis of Graphitic Nanoribbons (GNRs using Alcohol Catalytic Chemical Vapor Deposition (ACCVD. Bulk GNR was synthesized directly on a piezoelectric substrate using one-step ACCVD. The synthesized GNRs were characterized by X-Ray Diffraction (XRD, Scanning Electron Microscope (SEM, Transmission Electron Microscope (TEM, Energy Dispersive X-Ray (EDX, Atomic Force Microscopy (AFM, and Raman spectroscopy. The characterization results showed Y-tip morphology of bulk and filamentous as-grown GNR having varying width that lies between tens and hundreds of nm and length of several microns. Based on the thickness obtained from the AFM and the analysis from the Raman spectroscopy, it was concluded that the synthesized GNRs are multiple-layered and graphitic in nature. With the direct synthesis of GNR on a piezoelectric substrate, it could have applications in the sensor industries, while the Y-tip GNR could have potentialities in semiconductor applications.

  7. Macrokinetics of carbon nanotubes synthesis by the chemical vapor deposition method

    Science.gov (United States)

    Rukhov, Artem; Dyachkova, Tatyana; Tugolukov, Evgeny; Besperstova, Galina

    2017-11-01

    A new approach to studying and developing basic processes which take place on the surface of a metal catalyst during the thermal decomposition of carbonaceous substances in the carbon nanotubes synthesis by the chemical vapor deposition method was proposed. In addition, an analysis was made of the interrelationships between these thermal, diffusion, hydrodynamic and other synthesis processes. A strong effect of the catalyst regeneration stage on the stage of nanotube formation has been shown. Based on the developed approach, a mathematical model was elaborated. Comparison of the calculation and the experiment carried out with the NiO-MgO catalyst at propane flow rate of 50 mL/min (standard conditions) and ethanol flow rate 0.3 mL/min (liq.) has revealed a discrepancy of less than 10%.

  8. Large-scale Fabrication of 2D Materials by Chemical Vapor Deposition

    DEFF Research Database (Denmark)

    Shivayogimath, Abhay

    . This thesis aims to address some of the challenges associated with materials fabrication in order to lay the groundwork for commercial implementation of 2D materials. To improve graphene implementation in electronic applications, copper catalyst foils were engineered to reduce surface roughness, wrinkles...... this vast range of materials - without the lattice mismatch constraints of conventional 3D materials - into atomically engineered, artificial 3D crystals that pave the way for new physics, and subsequently, for new applications. 2D materials are expected to disrupt a number of industries in the future......, such as electronics, displays, energy, and catalysis. The key bottleneck for commercial implementation is in large-scale synthesis and subsequent fabrication of high quality devices. Chemical vapor deposition is considered to be the most economically feasible synthesis method to this end. In the case of graphene...

  9. Catalyst effects of fabrication of carbon nanotubes synthesized by chemical vapor deposition

    International Nuclear Information System (INIS)

    Tian, F.; Li, H.P.; Zhao, N.Q.; He, C.N.

    2009-01-01

    Catalytic effects of the fabrication of carbon nanotubes (CNTs) by chemical vapor deposition of methane were investigated by thermogravimetric analysis. More specifically, the total yield and thermal stability characteristics of the product were examined with respect to physicochemical characteristics of the catalyst. Three kinds of Ni/Al catalysts with 5 wt%, 10 wt% and 15 wt% Ni, respectively were employed to synthesize CNTs. It was determined that an optimal Ni content of the catalyst resulted in maximum yield and most stable product. With increasing the Ni content, the CNT yield increased but they became less stable during heat treatment in air. According to transmission electron microscopy observations, the defect sites along the walls and at the ends of the raw CNTs facilitated the thermal oxidative destruction of the CNTs.

  10. Catalyst-free growth of InN nanorods by metal-organic chemical vapor deposition

    International Nuclear Information System (INIS)

    Kim, Min Hwa; Moon, Dae Young; Park, Jinsub; Nanishi, Yasushi; Yi, Gyu-Chul; Yoon, Euijoon

    2012-01-01

    We demonstrated the growth of catalyst-free InN nanostructures including nanorods on (0001) Al 2 O 3 substrates using metal-organic chemical vapor deposition. As the growth time increased, growth rate along c-direction increased superlinearly with decreasing c-plane area fractions and increasing side wall areas. It was also found that desorption from the sidewalls of InN nanostructures during the InN nanorods formation was one of essential key parameters of the growth mechanism. We propose a growth model to explain the InN nanostructure evolution by considering the side wall desorption and re-deposition of indium at top c-plane surfaces. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Two dimensional radial gas flows in atmospheric pressure plasma-enhanced chemical vapor deposition

    Science.gov (United States)

    Kim, Gwihyun; Park, Seran; Shin, Hyunsu; Song, Seungho; Oh, Hoon-Jung; Ko, Dae Hong; Choi, Jung-Il; Baik, Seung Jae

    2017-12-01

    Atmospheric pressure (AP) operation of plasma-enhanced chemical vapor deposition (PECVD) is one of promising concepts for high quality and low cost processing. Atmospheric plasma discharge requires narrow gap configuration, which causes an inherent feature of AP PECVD. Two dimensional radial gas flows in AP PECVD induces radial variation of mass-transport and that of substrate temperature. The opposite trend of these variations would be the key consideration in the development of uniform deposition process. Another inherent feature of AP PECVD is confined plasma discharge, from which volume power density concept is derived as a key parameter for the control of deposition rate. We investigated deposition rate as a function of volume power density, gas flux, source gas partial pressure, hydrogen partial pressure, plasma source frequency, and substrate temperature; and derived a design guideline of deposition tool and process development in terms of deposition rate and uniformity.

  12. Polycrystalline AlN films with preferential orientation by plasma enhanced chemical vapor deposition

    International Nuclear Information System (INIS)

    Sanchez, G.; Wu, A.; Tristant, P.; Tixier, C.; Soulestin, B.; Desmaison, J.; Bologna Alles, A.

    2008-01-01

    AlN thin films for acoustic wave devices were prepared by Microwave Plasma Enhanced Chemical Vapor Deposition under different process conditions, employing Si (100) and Pt (111)/SiO 2 /Si (100) substrates. The films were characterized by X-ray diffraction, Fourier transform infrared transmission spectroscopy, atomic force microscopy, scanning electron microscopy, and transmission electron microscopy. The values of the distance between the plasma and the tri-methyl-aluminum precursor injector, the radiofrequency bias potential, and the substrate temperature were central in the development of polycrystalline films. The choice of the chamber total pressure during deposition allowed for the development of two different crystallographic orientations, i.e., or . The film microstructures exhibited in general a column-like growth with rounded tops, an average grain size of about 40 nm, and a surface roughness lower than 20 nm under the best conditions

  13. 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.

  14. 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.

  15. Accurate and approximate thermal rate constants for polyatomic chemical reactions

    International Nuclear Information System (INIS)

    Nyman, Gunnar

    2007-01-01

    In favourable cases it is possible to calculate thermal rate constants for polyatomic reactions to high accuracy from first principles. Here, we discuss the use of flux correlation functions combined with the multi-configurational time-dependent Hartree (MCTDH) approach to efficiently calculate cumulative reaction probabilities and thermal rate constants for polyatomic chemical reactions. Three isotopic variants of the H 2 + CH 3 → CH 4 + H reaction are used to illustrate the theory. There is good agreement with experimental results although the experimental rates generally are larger than the calculated ones, which are believed to be at least as accurate as the experimental rates. Approximations allowing evaluation of the thermal rate constant above 400 K are treated. It is also noted that for the treated reactions, transition state theory (TST) gives accurate rate constants above 500 K. TST theory also gives accurate results for kinetic isotope effects in cases where the mass of the transfered atom is unchanged. Due to neglect of tunnelling, TST however fails below 400 K if the mass of the transferred atom changes between the isotopic reactions

  16. Chemical Characterization and Reactivity of Fuel-Oxidizer Reaction Product

    Science.gov (United States)

    David, Dennis D.; Dee, Louis A.; Beeson, Harold D.

    1997-01-01

    Fuel-oxidizer reaction product (FORP), the product of incomplete reaction of monomethylhydrazine and nitrogen tetroxide propellants prepared under laboratory conditions and from firings of Shuttle Reaction Control System thrusters, has been characterized by chemical and thermal analysis. The composition of FORP is variable but falls within a limited range of compositions that depend on three factors: the fuel-oxidizer ratio at the time of formation; whether the composition of the post-formation atmosphere is reducing or oxidizing; and the reaction or post-reaction temperature. A typical composition contains methylhydrazinium nitrate, ammonium nitrate, methylammonium nitrate, and trace amounts of hydrazinium nitrate and 1,1-dimethylhydrazinium nitrate. Thermal decomposition reactions of the FORP compositions used in this study were unremarkable. Neither the various compositions of FORP, the pure major components of FORP, nor mixtures of FORP with propellant system corrosion products showed any unusual thermal activity when decomposed under laboratory conditions. Off-limit thruster operations were simulated by rapid mixing of liquid monomethylhydrazine and liquid nitrogen tetroxide in a confined space. These tests demonstrated that monomethylhydrazine, methylhydrazinium nitrate, ammonium nitrate, or Inconel corrosion products can induce a mixture of monomethylhydrazine and nitrogen tetroxide to produce component-damaging energies. Damaging events required FORP or metal salts to be present at the initial mixing of monomethylhydrazine and nitrogen tetroxide.

  17. 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.

  18. Industrialization of Hot Wire Chemical Vapor Deposition for thin film applications

    International Nuclear Information System (INIS)

    Schropp, R.E.I.

    2015-01-01

    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.

  19. Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

    Science.gov (United States)

    Himo, Fahmi

    2017-05-24

    The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

  20. Regression analysis of a chemical reaction fouling model

    International Nuclear Information System (INIS)

    Vasak, F.; Epstein, N.

    1996-01-01

    A previously reported mathematical model for the initial chemical reaction fouling of a heated tube is critically examined in the light of the experimental data for which it was developed. A regression analysis of the model with respect to that data shows that the reference point upon which the two adjustable parameters of the model were originally based was well chosen, albeit fortuitously. (author). 3 refs., 2 tabs., 2 figs