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NASA NTRS1986

Reaction of atomic bromine with acetylene and loss rate of atmospheric acetylene due to reaction with OH, Cl, O, and Br

The first-order, diffusion, and bimolecular rate constants for the reaction Br + C2H2 yields C2H3Br are evaluated. The rate constants are measured at 210, 248, 298, and 393 K and at pressures between 15-100 torr Ar using flash photolysis combined with time-resolved detection of atomic bromine via Br resonance radiation. It is observed that the reaction is not affected by pressure or temperature and the bimolecular constant = (4.0 + or - 0.8) x 10 to the -15th cu cm/sec with an error of two standard deviations. The C2H2 + Br reaction rates are compared with reactions of C2H2 with Cl, OH, NH2, and H. The loss rates for atmospheric C2H2 for reactions with OH, Cl, O, and Br are calculated as a function of altitude.

Payne, W. A.↗

NASA NTRS1995

Characterization of the Minimum Energy Paths for the Ring Closure Reactions of C4H3 with Acetylene

The ring closure reaction of C4H3 with acetylene to give phenyl radical is one proposed mechanism for the formation of the first aromatic ring in hydrocarbon combustion. There are two low-lying isomers of C4H3; 1-dehydro-buta-l-ene-3-yne (n-C4H3) and 2-dehydro-buta-l-ene-3-yne (iso-C4H3). It has been proposed that only n-C4H3 reacts with acetylene to give phenyl radical, and since iso-C4H3 is more stable than n-C4H3, formation of phenyl radical by this mechanism is unlikely. We report restricted Hartree-Fock (RHF) plus singles and doubles configuration interaction calculations with a Davidson's correction (RHF+1+2+Q) using the Dunning correlation consistent polarized valence double zeta basis set (cc-pVDZ) for stationary point structures along the reaction pathway for the reactions of n-C4H3 and iso-C4H3 with acetylene. n-C4H3 plus acetylene (9.4) has a small entrance channel barrier (17.7) (all energetics in parentheses are in kcal/mol with respect to iso-C4H3 plus acetylene) and the subsequent closure steps leading to phenyl radical (-91.9) are downhill with respect to the entrance channel barrier. Iso-C4H3 Plus acetylene also has an entrance channel barrier (14.9) and there is a downhill pathway to 1-dehydro-fulvene (-55.0). 1-dehydro-fulvene can rearrange to 6-dehydro-fulvene (-60.3) by a 1,3-hydrogen shift over a barrier (4.0), which is still below the entrance channel barrier, from which rearrangement to phenyl radical can occur by a downhill pathway. Thus, both n-C4H3 and iso-C4H3 can react with acetylene to give phenyl radical with small barriers.

Walch, Stephen P.↗

NASA NTRS1983

Photochemistry of acetylene at 1849 A

It is pointed out that the photochemistry of acetylene in the 1500-2000 A region at low pressure, particularly the quantum yield of C2H production and the reactions of C2H with H2 and hydrocarbons, is important in understanding the photochemistry of Jovian and Titan atmospheres. The present investigation was initiated to obtain information on these issues. The 1849 A light source used in the study was a sealed quartz tube containing a drop of Hg and 2 torr of Ar excited by a microwave generator. The lamp was attached to a Pyrex reaction cell. The amount of diacetylene produced was measured on the basis of absorption near 1650 A. Reaction mixtures of acetylene with N2, He, C2H6, or C3H8 were prepared. Attention is given to the absorption cross section, the photolysis of acetylene, and the photolysis of acetylene in the presence of other gases. It is found that the photochemical process of acetylene at 1849 A may represent that of acetylene in the Titan atmosphere.

Okabe, H.↗

NASA NTRS1990

Vapor pressures of acetylene at low temperatures

The atmospheres of many of the outer planets and their satellites contain a large number of hydrocarbon species. In particular, acetylene (C2H2) has been identified at Jupiter, Saturn and its satellite Titan, Uranus and Neptune. In the lower atmospheres of these planets, where colder temperatures prevail, the condensation and/or freezing of acetylene is probable. In order to obtain accurate models of the acetylene in these atmospheres, it is necessary to have a complete understanding of its vapor pressures at low temperatures. Vapor pressures at low temperatures for acetylene are being determined. The vapor pressures are measured with two different techniques in order to cover a wide range of temperatures and pressures. In the first, the acetylene is placed in a sample tube which is immersed in a low temperature solvent/liquid nitrogen slush bath whose temperature is measured with a thermocouple. The vapor pressure is then measured directly with a capacitance manometer. For lower pressures, a second technique which was called the thin-film infrared method (TFIR) was developed. It involves measuring the disappearance rate of a thin film of acetylene at a particular temperature. The spectra are then analyzed using previously determined extinction coefficient values, to determine the disappearance rate R (where R = delta n/delta t, the number of molecules that disappear per unit time). This can be related to the vapor pressure directly. This technique facilitates measurement of the lower temperatures and pressures. Both techniques have been calibrated using CO2, and have shown good agreement with the existing literature data.

Masterson, C. M.↗

NASA NTRS1981

Photochemistry of acetylene at 1470 A

The considered study was conducted to assess the importance of the major primary photochemical process of acetylene at 1470 A, to clarify the role of the metastable excited state, and to obtain information on the rates of C2H reactions with H2 and CH4. Concerning the photodissociation process of acetylene, it was found that at acetylene pressures below 0.8 Torr the direct dissociation process (C2H2 yields C2H + H) is the most important primary photochemical process with a quantum yield of 0.3. Another primary process may be the production of H2 with a quantum yield of approximately 0.1 (C2H2 yields C2 + H2). At acetylene pressures above 0.8 Torr diacetylene is formed by the direct dissociation process followed by the reaction: C2H + C2H2 yields C4H2 + H. At pressures above 20 Torr benzene becomes an important product with a concomitant decrease of diacetylene. The role of acetylene in the photochemistry of the Jovian atmosphere is also considered

Okabe, H.↗

NASA NTRS1997

[Photodissociation of Acetylene and Acetone using Step-Scan Time-Resolved FTIR Emission Spectroscopy]

The photodissociation of acetylene and acetone was investigated as a function of added quenching gas pressures using step-scan time-resolved FTIR emission spectroscopy. Its main components consist of Bruker IFS88, step-scan Fourier Transform Infrared (FTIR) spectrometer coupled to a flow cell equipped with Welsh collection optics. Vibrationally excited C2H radicals were produced from the photodissociation of acetylene in the unfocused experiments. The infrared (IR) emission from these excited C2H radicals was investigated as a function of added argon pressure. Argon quenching rate constants for all C2H emission bands are of the order of 10(exp -13)cc/molecule.sec. Quenching of these radicals by acetylene is efficient, with a rate constant in the range of 10(exp -11) cc/molecule.sec. The relative intensity of the different C2H emission bands did not change with the increasing argon or acetylene pressure. However, the overall IR emission intensity decreased, for example, by more than 50% when the argon partial pressure was raised from 0.2 to 2 Torr at fixed precursor pressure of 160mTorr. These observations provide evidence for the formation of a metastable C2H2 species, which are collisionally quenched by argon or acetylene. Problems encountered in the course of the experimental work are also described.

McLaren, Ian A.↗

NASA NTRS2013

Association Mechanisms of Unsaturated C2 Hydrocarbons with Their Cations: Acetylene and Ethylene

The ion-molecule association mechanism of acetylene and ethylene with their cations is investigated by ab initio quantum chemical methods to understand the structures, association energies, and the vibrational and electronic spectra of the products. Stable puckered cyclic isomers are found as the result of first forming less stable linear and bridge isomers. The puckered cyclic complexes are calculated to be strongly bound, by 87, 35 and 56 kcal/mol for acetylene-acetylene cation, ethylene-ethylene cation and acetylene-ethylene cation, respectively. These stable complexes may be intermediates that participate in further association reactions. There are no association barriers, and no significant inter-conversion barriers, so the initial linear and bridge encounter complexes are unlikely to be observable. However, the energy gap between the bridged and cyclic puckered isomers greatly differs from complex to complex: it is 44 kcal/mol in C4H4 +, but only 6 kcal/mol in C4H8 +. The accurate CCSD(T) calculations summarized above are also compared against less computationally expensive MP2 and density functional theory (DFT) calculations for structures, relative energies, and vibrational spectra. Calculated vibrational spectra are compared against available experiments for cyclobutadiene cation. Electronic spectra are also calculated using time-dependent DFT.

ethylene↗

NASA NTRS1979

Tropospheric and lower stratospheric vertical profiles of ethane and acetylene

The first known vertical distributions of ethane and acetylene which extend into the lower stratosphere are reported. The average upper tropospheric concentrations, between 20,000 ft and 35,000 ft, near 37 deg N-123 deg W were 1.2 micrograms/cu m (1.0 ppb) for ethane and 0.24 micrograms /cu m (0.23 ppb) for acetylene while the values near 9 N-80 W were 0.95 micrograms/cu m (0.77 ppb) and 0.09 micrograms/cu m (0.09 ppb), respectively. Detectable quantities of both ethane and acetylene are present in the lower stratosphere. There is a sharp decrease in the levels of these two compounds as one crosses the tropopause and ascends into the lower stratosphere. The observed levels of ethane and acetylene may allow some impact on the background chemistry of the troposphere and stratosphere.

Cronn, D.↗

NASA NTRS1985

Acetylene terminated matrix resins

The synthesis of resins with terminal acetylene groups has provided a promising technology to yield high performance structural materials. Because these resins cure through an addition reaction, no volatile by-products are produced during the processing. The cured products have high thermal stability and good properties retention after exposure to humidity. Resins with a wide variety of different chemical structures between the terminal acetylene groups are synthesized and their mechanical properties studied. The ability of the acetylene cured polymers to give good mechanical properties is demonstrated by the resins with quinoxaline structures. Processibility of these resins can be manipulated by varying the chain length between the acetylene groups or by blending in different amounts of reactive deluents. Processing conditions similar to the state-of-the-art epoxy can be attained by using backbone structures like ether-sulfone or bis-phenol-A. The wide range of mechanical properties and processing conditions attainable by this class of resins should allow them to be used in a wide variety of applications.

Goldfarb, I. J.↗

NASA NTRS1989

Acetylene terminated aspartimides and resins therefrom

Acetylene terminated aspartimides are prepared using two methods. In the first, an amino-substituted aromatic acetylene is reacted with an aromatic bismaleimide in a solvent of glacial acetic acid and/or m-cresol. In the second method, an aromatic diamine is reacted with an ethynyl containing maleimide, such an N-(3-ethynyl phenyl) maleimide, in a solvent of glacial acetic acid and/or m-cresol. In addition, acetylene terminated aspartimides are blended with various acetylene terminated oligomers and polymers to yield composite materials exhibiting improved mechanical properties.

Hergenrother, Paul M.↗

NASA NTRS1995

Characterization of the Minimum Energy Paths and Energetics for the Reaction of Vinylidene with Acetylene

The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinyl-acetylene and for a number of isomers of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinyl-acetylene.

Walch, Stephen P.↗

NASA NTRS2001

KISS: Kinetics and Structure of Superagglomerates Produced by Silane and Acetylene

The objective of this study is to understand the process of gas phase agglomeration leading to superagglomerates and a gel-like structure for microgravity (0-g) silane and acetylene flames. Ultimately one would apply this understanding to predicting flame conditions that could lead to the gas phase production of an aero-gel. The approach is to burn acetylene and silane and to analyze the evolution of the soot and silica agglomerates. Acetylene is chosen because it has one of the highest soot volume fractions and there is evidence of super agglomerates being formed in laminar acetylene flames. Silane has the advantage that silica particles are the major combustion product resulting in a particle volume fraction a factor of ten greater than that for a carbonaceous smoke.

Mulholland, G. W.↗

NASA NTRS2012

Evaluation of Sorbents for Acetylene Separation in Atmosphere Revitalization Loop Closure

State-of-the-art carbon dioxide reduction technology uses a Sabatier reactor to recover water from metabolic carbon dioxide. In order to maximize oxygen loop closure, a byproduct of the system, methane, must be reduced to recover hydrogen. NASA is currently exploring a microwave plasma methane pyrolysis system for this purpose. The resulting product stream of this technology includes unreacted methane, product hydrogen, and acetylene. The hydrogen and the small amount of unreacted methane resulting from the pyrolysis process can be returned to the Sabatier reactor thereby substantially improving the overall efficiency of the system. However, the acetylene is a waste product that must be removed from the pyrolysis product. Two materials have been identified as potential sorbents for acetylene removal: zeolite 4A, a commonly available commercial sorbent, and HKUST-1, a newly developed microporous metal. This paper provides an explanation of the rationale behind acetylene removal and the results of separation testing with both materials

Abney, Morgan B.↗

NASA NTRS2011

Evaluation of Sorbents for Acetylene Separation in Atmosphere Revitalization Loop Closure

Abney, Morgan B.↗

NASA NTRS2024

The D/H Ratio in Titan’s Acetylene from High Spectral Resolution IRTF/TEXES Observations

We report observations of deuterated acetylene (C 2 HD) at 19.3 μm (519 cm −1 ) with the Texas Echelon Cross Echelle Spectrograph on the NASA Infrared Telescope Facility in July 2017. Six individual lines from the Q-branch of the 𝜈 4 band were clearly detected with a S/N ratio up to 10. Spectral intervals around 8.0 μm (745 cm −1 ) and 13.4 μm (1247 cm −1 ) containing acetylene (C 2 H 2 ) and methane (CH 4 ) lines respectively, were observed during the same run to constrain the disk-averaged C 2 H 2 abundance profile and temperature profile. Cassini observations with the Composite Infrared Spectrometer (CIRS) were used to improve the flux calibration and help to constrain the atmospheric model. The measured D/H ratio in acetylene, derived from the C 2 HD/C 2 H 2 abundance ratio, is (1.22 +0.27 −0.21 )× 10 −4 , consistent with that in methane obtained in previous studies. Possible sources of fractionation at different steps of the acetylene photochemistry are investigated.

Planetary atmospheres↗

NASA NTRS1976

Ethane and acetylene abundances in the Jovian atmosphere

The paper reports spectra of Jupiter in the spectral region from 755 to 850 kaysers, which covers the nu-9 fundamental of ethane and contains lines from the R branch of the nu-5 fundamental of acetylene. The monochromatic absorption coefficient of the central Q branch of the nu-9 fundamental of ethane, which was determined in the laboratory, is applied in a radiative-transfer calculation to evaluate the ethane mixing ratio in the Jovian atmosphere; the present data are also used to place an upper limit on the acetylene mixing ratio. For the radiative-transfer calculation, emission intensity is computed for the region above the 0.02-atm level assuming both an isothermal inversion layer and a previously reported temperature profile. The resulting maximum mixing ratios consistent with the observations are 0.00003 for ethane and 7.5 by 10 to the -8th power for acetylene.

Tokunaga, A.↗

NASA NTRS1979

Detection of acetylene in the Saturnian atmosphere, using the IUE satellite

Direct evidence for the presence of acetylene in the upper part of the Saturnian atmosphere is reported. This evidence consists of two spectra of Saturn obtained by using the low-dispersion mode of the short-wavelength spectrograph on the IUE satellite. A series of distinct absorption bands in the reflected solar radiation at 1750 A is attributed to acetylene. The reciprocal of the acetylene cross section at 1750 A is shown to imply 7 x 10 to the 17th molecules/sq cm in the reflecting layer. It is concluded that the radiation at 1750 A originates from less than 2.3 km-amagat within the atmosphere.

Moos, H. W.↗

NASA NTRS1976

Research in acetylene containing monomers

The preparation of precursor bisbenzils with pendant acetylene linkages for use in the synthesis of new aromatic poly (phenyl quinoxalines) was investigated. Attempts to condense para, para prime-dibromo benzil and potassium acetylide in liquid ammonia and in toluene, to prepare 4-phenyl acetyl phenyl ether, 4-(paraacetylphenyl) acetyl phenyl ether, 4-phenyl acetyl-4 primeacetyl phenyl acetyl phenyl ether, the reaction of 4-phenyl acetyl phenyl ether with Villsmeier reagent to prepare 4-(beta-chloro cinnamaldehyde) phenyl ether, the reaction of 4-(para-acetyl phenyl) acetyl phenyl ether with Villsmeier reagent, and the oxidation of bibenzil to prepare benzil are described. The reactions of phenyl acetylene with oxidizing agent, of phenyl acetylene with bromine, of 1,1,2,2-tetrabromo ethyl benzene with zinc and with oxidizing agent are described.

Ogliaruso, M. A.↗