DOCSLIB.ORG

Pyrolysis of Jet Propellants and Oxidation Of

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Pyrolysis of Jet Propellants and Oxidation Of Florida International University FIU Digital Commons FIU Electronic Theses and Dissertations University Graduate School 5-15-2018 Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics Daniel E. Belisario-Lara [email protected] DOI: 10.25148/etd.FIDC006814 Follow this and additional works at: https://digitalcommons.fiu.edu/etd Part of the Physical Chemistry Commons Recommended Citation Belisario-Lara, Daniel E., "Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics" (2018). FIU Electronic Theses and Dissertations. 3819. https://digitalcommons.fiu.edu/etd/3819 This work is brought to you for free and open access by the University Graduate School at FIU Digital Commons. It has been accepted for inclusion in FIU Electronic Theses and Dissertations by an authorized administrator of FIU Digital Commons. For more information, please contact [email protected]. FLORIDA INTERNATIONAL UNIVERSITY Miami, Florida PYROLYSIS OF JET PROPELLANTS AND OXIDATION OF POLYCYCLIC AROMATIC RADICALS WITH MOLECULAR OXYGEN: THEORETICAL STUDY OF POTENTIAL ENERGY SURFACES, MECHANISMS, AND KINETICS A dissertation submitted in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY in CHEMISTRY by Daniel Belisario-Lara 2018 To: Dean Michael R. Heithaus College of Arts, Sciences and Education This dissertation, written by Daniel Belisario-Lara, and entitled Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics, having been approved in respect to style and intellectual content, is referred to you for judgment. We have read this dissertation and recommend that it be approved. _______________________________________ Joong Ho Moon _______________________________________ Wenzhi Li _______________________________________ Jeffrey Joens _______________________________________ David C. Chatfield _______________________________________ Alexander M. Mebel, Major Professor Date of Defense: May 15, 2018 The dissertation of Daniel Belisario-Lara is approved. _______________________________________ Dean MDeanDeandddiD Dean Michael R. Heithaus Col College of Arts, Sciences and Education _______________________________________ Andrés G. Gil Vice President for Research and Economic Development and Dean of the University Graduate School Florida International University, 2018 ii ACKNOWLEDGMENTS I am eternally grateful to everyone who over the course of my studies supported and believed in me. My committee was especially helpful and understanding. Dr. Li showed interest in my progress and provide valuable feedback. Dr. Moon asked insightful questions that made me consider the importance of my work. Dr. Chaftield took time from his busy schedule to teach me an important class and gave helpful insight in group meetings. Dr. Joens took time from his schedule to teach a class of just me, and I am very grateful for that. Most of all Dr. Alexander Mebel, my mentor, since without his guidance I would not have been able to complete this work. Dr. Mebel is the best advisor I could have hoped for as he was always available and willing to help. I truly cannot thank him enough for all the the effort he put into my education. I also need to thank friends and family. Specifically, David Kreiger who from day one provided immense support. Thank you to my brother, to the Armstrongs, Gomezs, and Tia Ana for supporting my education. Most of all my parents Neuman and Esperanza Belisario who have given me more love and support than I can express in words. Without my parents I could not have accomplished any of this, thank you with all my heart. iii ABSTRACT OF THE DISSERTATION PYROLYSIS OF JET PROPELLANTS AND OXIDATION OF POLYCYLIC AROMATIC RADICALS WITH MOLECULAR OXYGEN: THEORETICAL STUDY OF POTENIAL ENERGY SURFACES, MECHANISMS, AND KINETICS by Daniel Belisario-Lara Florida International University, 2018 Miami, Florida Professor Alexander M. Mebel, Major Professor Two reaction classes have been studied computationally including the pyrolysis of various components of airplane fuels, such as decane, dodecane, butylbenzene isomers, and JP-10 (exo-tetrahydrodicyclopentadiene), and oxidation of a group of molecules belonging to the class of Polycyclic Aromatic Hydrocarbons (PAHs). Investigation of both reaction classes has been performed using ab initio quantum chemistry methods with the Gaussian 09 and MOLPRO programs at various levels of theory. Initially, Potential Energy Surfaces (PES) were generated at the G3(MP2,CC)/B3LYP/6-311G** level of theory for various radicals involved in the reactions as reactants, intermediates, transition states, and products. The next step was to perform Rice-Ramsperger-Kassel-Marcus (RRKM) / Master Equation calculations in order to calculate rate constants and branching ratios of different products at various temperatures and pressures characteristic for combustion flames. All calculations were then compared with previous works on similar systems available in the literature. The results of these simulations along with previous data were then used to formulate iv guidelines for the pyrolysis and oxidation patterns of larger and more complex systems, in order to achieve a better understanding of the pathways to the end products in airplane jet engines. v TABLE OF CONTENTS CHAPTER PAGE I. Introduction ................................................................................................................... 1 II. Theoretical Approach and Methodology .................................................................... 14 III. Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22) ….. ....................... 23 Introduction ........................................................................................................ 23 Methods ............................................................................................................. 27 Results and Discussion ...................................................................................... 29 References ........................................................................................................ 37 IV. Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26) ......................... 48 Introduction ........................................................................................................ 49 Methods ............................................................................................................. 51 Results and Discussion ...................................................................................... 53 References ........................................................................................................ 61 V. A Theoretical Study on Pyrolysis of Jet Propellant 8 Components: The Behavior of Aliphatic and Non-Aliphatic Alkyl Rings ....................................................................... 71 Introduction ........................................................................................................ 72 Methods ............................................................................................................. 76 Results and Discussion ...................................................................................... 81 References ........................................................................................................ 96 VI. A Combined Experimental Vacuum Ultraviolet Photoionization and Theoretical Study on High-Temperature Decomposition of JP-10 (exo-Tetrahydrodicyclopentadiene) ........... 129 Introduction ...................................................................................................... 130 Methods ........................................................................................................... 136 Results and Discussion .................................................................................... 138 References ...................................................................................................... 147 VII. Reaction Mechanism of Acenaphthyl Radicals with Molecular Oxygen ................. 160 Introduction ...................................................................................................... 161 Methods ........................................................................................................... 162 Results and Discussion .................................................................................... 164 References ...................................................................................................... 166 VIII. An Experimental and Theoretical Investigation of the Formation of C7H7 Isomers in the Bimolecular Reaction of Dicarbon Molecules with 1,3-Pentadiene .................... 175 Introduction ...................................................................................................... 176 Methods ........................................................................................................... 178 Results and Discussion .................................................................................... 180 References .....................................................................................................
Load more

Recommended publications
  • (Vocs and Svocs) from Warm Mix Asphalt Incorporating Natural Zeolite and Reclaimed Asphalt Pavement for Sustainable Pavements
    sustainability Article Evaluation of Reductions in Fume Emissions (VOCs and SVOCs) from Warm Mix Asphalt Incorporating Natural Zeolite and Reclaimed Asphalt Pavement for Sustainable Pavements Javier Espinoza 1,2 , Cristian Medina 1,2, Alejandra Calabi-Floody 3 , Elsa Sánchez-Alonso 3 , Gonzalo Valdés 3 and Andrés Quiroz 1,2,* 1 Chemical Ecology Laboratory, Department of Chemical Sciences and Natural Resources, University of La Frontera, Temuco 4811230, Chile; [email protected] (J.E.); [email protected] (C.M.) 2 Biotechnological Research Center Applied to the Environment (CIBAMA), University of La Frontera, Temuco 4811230, Chile 3 Department of Civil Works Engineering, University of La Frontera, Temuco 4811230, Chile; [email protected] (A.C.-F.); [email protected] (E.S.-A.); [email protected] (G.V.) * Correspondence: [email protected] Received: 26 September 2020; Accepted: 10 November 2020; Published: 17 November 2020 Abstract: Conventional asphalt mixtures used for road paving require high manufacturing temperatures and therefore high energy expenditure, which has a negative environmental impact and creates risk in the workplace owing to high emissions of pollutants, greenhouse gases, and toxic fumes. Reducing energy consumption and emissions is a continuous challenge for the asphalt industry. Previous studies have focused on the reduction of emissions without characterizing their composition, and detailed characterization of volatile organic compounds (VOCs) and semi-volatile organic compounds (SVOCs) in asphalt fumes is scarce. This communication describes the characterization and evaluation of VOCs and SVOCs from asphalt mixtures prepared at lower production temperatures using natural zeolite; in some cases, reclaimed asphalt pavement (RAP) was used.
    [Show full text]
  • United States Patent (19) 11 Patent Number: 5,731,483 Stabel Et Al
    US005731483A United States Patent (19) 11 Patent Number: 5,731,483 Stabel et al. 45 Date of Patent: Mar. 24, 1998 54 RECYCLING OF PLASTICS IN A STEAM 52 U.S. Cl. .......................... 585/241; 585/648; 208/130 CRACKER 58 Field of Search ..................................... 585/241, 648; 208/130 75) Inventors: Uwe Stabel, Edingen-Neckarhausen; Helmut Woerz, Mannheim; Ruediger 56) References Cited Kotkamp, Limburgerhof; Andreas U.S. PATENT DOCUMENTS Fried, Bobenheim-Roxheim, all of Germany 5,364.995 11/1994 Kirkwood et al. ...................... 585,241 73) Assignee: BASFAktiengesellschaft, FOREIGN PATENT DOCUMENTS Ludwigshafen, Germany 2108.968 9/1983 Canada. 2094.456 10/1993 Canada. 21) Appl. No.: 553,658 502 618 9/1992 European Pat. Off. 567 292 10/1993 European Pat. Off. 22 PCT Filed: May 20, 1994 WO93/1812 9/1993 WIPO. (86 PCT No.: PCT/EP94/01647 Primary Examiner-Glenn Caldarola S371 Date: Nov. 17, 1995 Assistant Examiner-Bekir L. Yildirim Attorney, Agent, or Firm-Keil & Weinkauf S 102(e) Date: Nov. 17, 1995 57 ABSTRACT 87 PCT Pub. No.: WO95/03375 A process for recycling plastic waste in a steam cracker, PCT Pub. Date: Feb. 2, 1995 wherein a melt obtained from plastic waste is converted into 30 Foreign Application Priority Data products at from 400° 550° C., and a distillate fraction is separated off from the products at from 180° to 280° C. and Jul. 20, 1993 DEl Germany .......................... 43 24, 112.3 is fed as feed material to a steam cracker, Jan. 10, 1994 DEl Germany .......................... 4400 366.8 (51 int. Cl. .................. C07C 1/00; CO7C 4/22 9 Claims, 2 Drawing Sheets - N 5 AAA' U.S.
    [Show full text]
  • Catalytic Pyrolysis of Plastic Wastes for the Production of Liquid Fuels for Engines
    Electronic Supplementary Material (ESI) for RSC Advances. This journal is © The Royal Society of Chemistry 2019 Supporting information for: Catalytic pyrolysis of plastic wastes for the production of liquid fuels for engines Supattra Budsaereechaia, Andrew J. Huntb and Yuvarat Ngernyen*a aDepartment of Chemical Engineering, Faculty of Engineering, Khon Kaen University, Khon Kaen, 40002, Thailand. E-mail:[email protected] bMaterials Chemistry Research Center, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Khon Kaen University, Khon Kaen, 40002, Thailand Fig. S1 The process for pelletization of catalyst PS PS+bentonite PP ) t e PP+bentonite s f f o % ( LDPE e c n a t t LDPE+bentonite s i m s n HDPE a r T HDPE+bentonite Gasohol 91 Diesel 4000 3500 3000 2500 2000 1500 1000 500 Wavenumber (cm-1) Fig. S2 FTIR spectra of oil from pyrolysis of plastic waste type. Table S1 Compounds in oils (%Area) from the pyrolysis of plastic wastes as detected by GCMS analysis PS PP LDPE HDPE Gasohol 91 Diesel Compound NC C Compound NC C Compound NC C Compound NC C 1- 0 0.15 Pentane 1.13 1.29 n-Hexane 0.71 0.73 n-Hexane 0.65 0.64 Butane, 2- Octane : 0.32 Tetradecene methyl- : 2.60 Toluene 7.93 7.56 Cyclohexane 2.28 2.51 1-Hexene 1.05 1.10 1-Hexene 1.15 1.16 Pentane : 1.95 Nonane : 0.83 Ethylbenzen 15.07 11.29 Heptane, 4- 1.81 1.68 Heptane 1.26 1.35 Heptane 1.22 1.23 Butane, 2,2- Decane : 1.34 e methyl- dimethyl- : 0.47 1-Tridecene 0 0.14 2,2-Dimethyl- 0.63 0 1-Heptene 1.37 1.46 1-Heptene 1.32 1.35 Pentane,
    [Show full text]
  • Catalytic Enantioselective Carbon-Carbon Bond Formation Using Cycloisomerization Reactions
    View Online / Journal Homepage / Table of Contents for this issue Chemical Science Dynamic Article LinksC< Cite this: Chem. Sci., 2012, 3, 2899 www.rsc.org/chemicalscience MINIREVIEW Catalytic enantioselective carbon-carbon bond formation using cycloisomerization reactions Iain D. G. Watsona and F. Dean Toste*b Received 30th April 2012, Accepted 7th June 2012 DOI: 10.1039/c2sc20542d This review describes important recent advancements in asymmetric cycloisomerization reactions. A wide variety of catalytic and asymmetric strategies have been applied to these reactions over the past twenty years. Cycloisomerization reactions have the ability to produce diverse polycyclic compounds in excellent yields and selectivity. They constitute a powerful and efficient strategy for asymmetric carbon- carbon bond formation in cyclic compounds. Enyne and related olefin cyclizations comprise the majority of reactions of this type and important advances have recently occurred in this area. However, significant changes have also occurred in the area of classical cyclization as well as intramolecular hydroacylation and C–H activation initiated cyclization and these will also be described. 1 Introduction The purpose of this review is to describe important new advances in asymmetric cycloisomerization reactions. In partic- The synthesis of rings is central to the art of organic synthesis. ular, this review will focus on enantioselective carbon-carbon Cyclic compounds abound in chemistry, from strained three bond forming cycloisomerizations. Many aspects of cyclo- membered rings to macrocyclic monsters. A common synthetic isomerization reactions have already been reviewed,3 including challenge is the creation of a ring within a certain target mechanistic4 and asymmetric aspects of the reaction.5 This compound.
    [Show full text]
  • 7Alkenes and Alkynes I: Properties and Synthesis
    P1: PBU/OVY P2: PBU/OVY QC: PBU/OVY T1: PBU Printer: Bind Rite JWCL234-07 JWCL234-Solomons-v1 December 8, 2009 21:37 7 ALKENES AND ALKYNES I: PROPERTIES AND SYNTHESIS. ELIMINATION REACTIONS OF ALKYL HALIDES SOLUTIONS TO PROBLEMS 7.1 (a) (E )-1-Bromo-1-chloro-1-pentene or (E )-1-Bromo-1-chloropent-1-ene (b) (E )-2-Bromo-1-chloro-1-iodo-1-butene or (E )-2-Bromo-1-chloro-1-iodobut-1-ene (c) (Z )-3,5-Dimethyl-2-hexene or (Z )-3,5-Dimethylhex-2-ene (d) (Z )-1-Chloro-1-iodo-2-methyl-1-butene or (Z )-1-Chloro-1-iodo-2-methylbut-1-ene (e) (Z,4S )-3,4-Dimethyl-2-hexene or (Z,4S )-3,4-Dimethylhex-2-ene (f) (Z,3S )-1-Bromo-2-chloro-3-methyl-1-hexene or (Z,3S )-1-Bromo-2-chloro-3-methylhex-1-ene 7.2 <<Order of increasing stability 7.3 (a), (b) H 2 Δ H° = − 119 kJ mol−1 Pt 2-Methyl-1-butene pressure (disubstituted) H 2 Δ H° = − 127 kJ mol−1 Pt 3-Methyl-1-butene pressure (monosubstituted) H2 − Δ H° = − 113 kJ mol 1 Pt 2-Methyl-2-butene pressure (trisubstituted) (c) Yes, because hydrogenation converts each alkene into the same product. 106 CONFIRMING PAGES P1: PBU/OVY P2: PBU/OVY QC: PBU/OVY T1: PBU Printer: Bind Rite JWCL234-07 JWCL234-Solomons-v1 December 8, 2009 21:37 ALKENES AND ALKYNES I: PROPERTIES AND SYNTHESIS 107 H H (d) >> H H H (trisubstituted) (disubstituted) (monosubstituted) Notice that this predicted order of stability is confirmed by the heats of hydro- genation.
    [Show full text]
  • Properties and Synthesis. Elimination Reactions of Alkyl Halides
    P1: PBU/OVY P2: PBU/OVY QC: PBU/OVY T1: PBU Printer: Bind Rite JWCL234-07 JWCL234-Solomons-v1 December 8, 2009 21:37 7 ALKENES AND ALKYNES I: PROPERTIES AND SYNTHESIS. ELIMINATION REACTIONS OF ALKYL HALIDES SOLUTIONS TO PROBLEMS 7.1 (a) ( E )-1-Bromo-1-chloro-1-pentene or ( E )-1-Bromo-1-chloropent-1-ene (b) ( E )-2-Bromo-1-chloro-1-iodo-1-butene or ( E )-2-Bromo-1-chloro-1-iodobut-1-ene (c) ( Z )-3,5-Dimethyl-2-hexene or ( Z )-3,5-Dimethylhex-2-ene (d) ( Z )-1-Chloro-1-iodo-2-methyl-1-butene or ( Z )-1-Chloro-1-iodo-2-methylbut-1-ene (e) ( Z,4 S )-3,4-Dimethyl-2-hexene or ( Z,4 S )-3,4-Dimethylhex-2-ene (f) ( Z,3 S )-1-Bromo-2-chloro-3-methyl-1-hexene or (Z,3 S )-1-Bromo-2-chloro-3-methylhex-1-ene 7.2 < < Order of increasing stability 7.3 (a), (b) H − 2 ∆ H° = − 119 kJ mol 1 Pt 2-Methyl-1-butene pressure (disubstituted) H2 − ∆ H° = − 127 kJ mol 1 Pt 3-Methyl-1-butene pressure (monosubstituted) H2 − ∆ H° = − 113 kJ mol 1 Pt 2-Methyl-2-butene pressure (trisubstituted) (c) Yes, because hydrogenation converts each alkene into the same product. 106 CONFIRMING PAGES P1: PBU/OVY P2: PBU/OVY QC: PBU/OVY T1: PBU Printer: Bind Rite JWCL234-07 JWCL234-Solomons-v1 December 8, 2009 21:37 ALKENES AND ALKYNES I: PROPERTIES AND SYNTHESIS 107 H H (d) > > H H H (trisubstituted) (disubstituted) (monosubstituted) Notice that this predicted order of stability is confirmed by the heats of hydro- genation.
    [Show full text]
  • Immobilization of Carbonylnickel Complexes: a Solid-State NMR Study
    1814 Inorg. Chem. 1996, 35, 1814-1819 Immobilization of Carbonylnickel Complexes: A Solid-State NMR Study K. D. Behringer and J. Blu1mel* Anorganisch-chemisches Institut der TU Mu¨nchen, Lichtenbergstrasse 4, 85747 Garching, Germany ReceiVed June 15, 1995X Silica is commonly modified with bifunctional phosphines like PPh2CH2CH2Si(OEt)3 prior to immobilization of catalysts. Here, besides PPh2(CH2)3Si(OEt)3, ligands that are more stable toward oxidation, namely PPh2(C6H4)- Si(OEt)3, PPh2(C6H4)SiMe2(OEt), and PPh2(CH2)4OH, are applied. The di- and tricarbonylnickel complexes of these ligands are synthesized, characterized by 61Ni, 31P, 13C, and 1H NMR and IR spectroscopy, and immobilized on silica. Alternatively, the corresponding phosphine-modified silicas are treated with Ni(CO)4. The obtained materials are investigated by 31P and 13C solid-state NMR spectroscopy. Di- and tricarbonylnickel species can be distinguished by their different chemical shift anisotropies and also by their IR data. While the first route allows immobilization of both di- and tricarbonylnickel complexes, reaction of surface-bound phosphines with Ni(CO)4 gives the tricarbonyl species exclusively. Among the different ligands, PPh2(CH2)4OH has optimal qualities: It gives high surface coverages without oxidation or cross-linking, and therefore narrow NMR lines, and it allows 13C CP/MAS NMR spectroscopy. 1. Introduction developed. The sol-gel process for instance provides the option of a tailored silica support material with a high loading of Immobilized catalysts are of growing interest, because they catalyst. It has been successfully applied for example by can, in principle, combine all the advantages of heterogeneous 14,15 16,17 1-4 Lindner and Schubert.
    [Show full text]
  • (12) United States Patent (10) Patent No.: US 8,753,759 B2 Liao (45) Date of Patent: *Jun
    USOO8753759B2 (12) United States Patent (10) Patent No.: US 8,753,759 B2 Liao (45) Date of Patent: *Jun. 17, 2014 (54) BATTERY WITH CHLOROPHYLL 5,270,137 A * 12/1993 Kubota ......................... 429,249 ELECTRODE 5,928,714 A * 7/1999 Nunome et al. ........... 427,126.3 6,511,774 B1 1/2003 Tsukuda et al. 6,905,798 B2 6/2005 Tsukuda et al. (75) Inventor: Chungpin Liao, Taichung (TW) 7,405,172 B2 7/2008 Shigematsu et al. 2009/0325067 A1 12/2009 Liao et al. (73) Assignee: iNNOT BioEnergy Holding Co., George Town (KY) FOREIGN PATENT DOCUMENTS *) Notice: Subject to anyy disclaimer, the term of this TW I288495 B 10/2007 patent is extended or adjusted under 35 U.S.C. 154(b) by 460 days. OTHER PUBLICATIONS This patent is Subject to a terminal dis Dryhurst, Glenn, “Electrochemistry of Biological Molecules' claimer. Elsevier, Inc. (1977), pp. 408-415.* (21) Appl. No.: 13/075,909 * cited by examiner (22) Filed: Mar. 30, 2011 (65) Prior Publication Data Primary Examiner — Zachary Best (74) Attorney, Agent, or Firm — Novak Druce Connolly US 2012/O 148898A1 Jun. 14, 2012 Bove + Quigg LLP (30) Foreign Application Priority Data (57) ABSTRACT Dec. 13, 2010 (CN) .......................... 2010 1 0.585281 An exemplary battery is provided in the present invention. (51) Int. Cl. The battery includes a current collector, a positive-electrode HOLM 8/6 (2006.01) structure, a separation structure, a negative-electrode struc (52) U.S. Cl. ture and a housing. The positive-electrode structure, the sepa USPC ............................. 429/2; 429/218.1; 429/212 ration structure, the negative-electrode structure are encircled (58) Field of Classification Search in sequence inside of the housing.
    [Show full text]
  • Nuclear Spin-Induced Optical Rotation of Functional Groups in Hydrocarbons Petr Štěpánek1 Supplementary Information
    Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2020 Nuclear spin-induced optical rotation of functional groups in hydrocarbons Petr Štěpánek1 Supplementary Information Contents 1 List of molecules 2 2 Basis set benchmark 5 1 3 Effect of cis/trans isomerism on H NSOR of T1 atom type in alkenes 5 4 Effect of conformation on NSOR 6 5 Extended Figure for NSOR of dienes 7 6 Effect of cis/trans isomerism in dienes 8 7 Supporting data for solvent and geometry effects 8 1NMR Research Unit, Faculty of Science, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland; petr.stepanek@oulu.fi 1 1 List of molecules Tables below list the molecules included in the study. The test cases of the contribution model are not included. Table S 1: Alkane molecules methane 2-methyl-propane 2,3-dimethyl-butane ethane 2-methyl-butane 2,2-dimethyl-propane propane 2-methyl-pentane 2,2-dimethyl-pentane butane 3-methyl-pentane 2,3-dimethyl-pentane pentane 2,2-dimethyl-butane 3,3-dimethyl-pentane hexane Table S 2: Alkene molecules ethene 2,3,3-trimethyl-butene 5-methyl-heptene propene 2,4-dimethyl-pentene 6-methyl-heptene trans-but-2-ene 2-methyl-hexene cis-5,5-dimethyl-hex-2-ene cis-pent-2-ene 3,3-dimethyl-pentene cis-6-methyl-hept-2-ene trans-hex-2-ene 3,4-dimethyl-pentene trans-5,5-dimethyl-hex-2-ene trans-pent-2-ene 3-methyl-hexene trans-6-methyl-hept-2-ene trans-hex-3-ene 4-methyl-hexene 5,6-dimethyl-heptene 2-methyl-propene cis-4,4-dimethyl-pent-2-ene cis-6,6-dimethyl-hepte-2-ene 2-methyl-butene
    [Show full text]
  • Chemical Dynamics of Triacetylene Formation and Implications to the Synthesis of Polyynes in Titan’S Atmosphere
    Chemical dynamics of triacetylene formation and implications to the synthesis of polyynes in Titan’s atmosphere X. Gua,Y.S.Kima, R. I. Kaisera,1, A. M. Mebelb, M. C. Liangc,d,e, and Y. L. Yungf aDepartment of Chemistry, University of Hawaii at Manoa, Honolulu, HI 96822; bDepartment of Chemistry and Biochemistry, Florida International University, Miami, FL 33199 ; cResearch Center for Environmental Changes, Academia Sinica, Taipei 115, Taiwan; dGraduate Institute of Astronomy, National Central University, Jhongli 320, Taiwan; eInstitute of Astronomy and Astrophysics, Academia Sinica, Taipei 10617, Taiwan; and fDivision of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 Edited by William Klemperer, Harvard University, Cambridge, MA, and approved August 12, 2009 (received for review January 16, 2009) For the last four decades, the role of polyynes such as diacetylene Therefore, an experimental investigation of these elementary (HCCCCH) and triacetylene (HCCCCCCH) in the chemical evolution reactions under single collision conditions is desirable (16–18). of the atmosphere of Saturn’s moon Titan has been a subject of In this article, we report the results of a crossed molecular vigorous research. These polyacetylenes are thought to serve as an beam reaction of the isotope variant of the elementary reaction 2⌺ϩ 1⌺ϩ UV radiation shield in planetary environments; thus, acting as of ethynyl radicals (C2H; X ) with diacetylene (C4H2;X g ). prebiotic ozone, and are considered as important constituents of These results are combined with electronic structure calculations the visible haze layers on Titan. However, the underlying chemical and photochemical modeling to unravel the formation and role 1⌺ϩ processes that initiate the formation and control the growth of of the organic transient molecule triacetylene (C6H2;X g )in polyynes have been the least understood to date.
    [Show full text]
  • Chevron Phillips Chemical Company LP
    Chevron Phillips Chemical Company LP Cedar Bayou Plant New Ethylene Unit 1594 Greenhouse Gas PSD Permit Application December 2011 SEE Solutions, LLC 11601 Shadow Creek Pkwy, Suite 111 Pearland, Texas 77584 Chevron Phillips Chemical Company LP Gulf Coast Steam Cracker – Greenhouse Gas Air Permit Application TABLE OF CONTENTS 1.0 INTRODUCTION ................................................................................................................. 1 2.0 ADMINISTRATIVE INFORMATION AND ASSOCIATED FORMS ............................................... 2 3.0 AREA MAP AND PLOT PLAN ............................................................................................... 5 4.0 PROCESS DESCRIPTION ...................................................................................................... 9 4.1 Ethylene Unit ......................................................................................................................... 9 4.2 VHP Boiler ............................................................................................................................ 11 4.3 Low Pressure Vent System and Vapor Destruction Unit ..................................................... 11 4.4 Low Profile Flare System ..................................................................................................... 11 4.5 Emergency Generator.......................................................................................................... 12 4.6 Storage Tanks ......................................................................................................................
    [Show full text]
  • Industrial Hydrocarbon Processes
    Handbook of INDUSTRIAL HYDROCARBON PROCESSES JAMES G. SPEIGHT PhD, DSc AMSTERDAM • BOSTON • HEIDELBERG • LONDON NEW YORK • OXFORD • PARIS • SAN DIEGO SAN FRANCISCO • SINGAPORE • SYDNEY • TOKYO Gulf Professional Publishing is an imprint of Elsevier Gulf Professional Publishing is an imprint of Elsevier The Boulevard, Langford Lane, Kidlington, Oxford OX5 1GB, UK 30 Corporate Drive, Suite 400, Burlington, MA 01803, USA First edition 2011 Copyright Ó 2011 Elsevier Inc. All rights reserved No part of this publication may be reproduced, stored in a retrieval system or transmitted in any form or by any means electronic, mechanical, photocopying, recording or otherwise without the prior written permission of the publisher Permissions may be sought directly from Elsevier’s Science & Technology Rights Department in Oxford, UK: phone (+44) (0) 1865 843830; fax (+44) (0) 1865 853333; email: [email protected]. Alternatively you can submit your request online by visiting the Elsevier web site at http://elsevier.com/locate/ permissions, and selecting Obtaining permission to use Elsevier material Notice No responsibility is assumed by the publisher for any injury and/or damage to persons or property as a matter of products liability, negligence or otherwise, or from any use or operation of any methods, products, instructions or ideas contained in the material herein. Because of rapid advances in the medical sciences, in particular, independent verification of diagnoses and drug dosages should be made British Library Cataloguing in Publication Data
    [Show full text]