Relevant bibliographies by topics / 2]octane

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic '2]octane'

Author: Grafiati
Published: 4 June 2021
Last updated: 19 February 2022

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Journal articles on the topic "2]octane"

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Chandra Sekhar Palla, Venkata, Debaprasad Shee, and Sunil K. Maity. "Kinetics of hydrodeoxygenation of octanol over supported nickel catalysts: a mechanistic study." RSC Adv. 4, no. 78 (2014): 41612–21. http://dx.doi.org/10.1039/c4ra06826b.

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HDO of 1-octanol was studied by varying various process parameters over nickel catalysts supported on γ-Al2O3, SiO2, and HZSM5. The n-octane, n-heptane, di-n-octyl ether, 1-octanal, heptenes and octenes, tetradecane, and hexadecane were identified as products. A comprehensive reaction mechanism of HDO of 1-octanol was delineated based on products distribution.
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Werstiuk, Nick Henry, and Chandra Deo Roy. "Experimental and AM1 calculational studies of the deprotonation of bicyclo[2.2.2]octane-2,5-dione and bicyclo[2.2.2]octane-2,6-dione: a study of homoconjugation, inductive, and steric effects on the rates and diastereoselectivities of α enolization." Canadian Journal of Chemistry 73, no. 3 (March 1, 1995): 460–63. http://dx.doi.org/10.1139/v95-060.

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The kinetics of NaOD-catalyzed H/D exchange (enolization) at C3 α to the carbonyl group of bicyclo[2.2.2]octane-2,5-dione (1) and bicyclo[2.2.2]octane-2,6-dione (2) have been studied in 60:40 (v/v) dioxane–D2O at 25.0 °C. The second-order rate constants for exchange are (9.7 ± 1.5) × 10−1 and (3.4 ± 1.2) × 10−5 L mol−1 s−1 for 1 and 2, respectively. Thus, 1, exchanges 76 times faster than bicyclo[2.2.2]octan-2-one (3) (k = (1.27 ± 0.02) × 10−2 L mol−1 s−1), but the 2,6-dione 2 unexpectedly is much less reactive (2.7 × 10−3) than the monoketone. Unlike the large exo selectivity of 658 observed in the case of bicyclo[2.2.1]heptan-2-one, small and opposite selectivities, exo (1.2) for 1 and endo (2.1) for 2, are found for the isomeric [2.2.2] ketones. The results indicate that the incipient enolate of 1 is stabilized by a polar effect of the β carbonyl group at C5, not by homoconjugation. The source of the surprising low reactivity of 2 is unknown at this stage. The small diastereoselectivities, exo (1.2) for 1 and endo (2.1) for 2, correlate with relative energies of the diastereomeric pyramidal enolates calculated with AM1. Keywords: enolization, bicyclo[2.2.2]octane-2,5-dione, bicyclo[2.2.2]octane-2,6-dione, AM1, thermodynamic acidities.
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Kusrini, Eny, Yan Mulders Togar, Vino Hasyim, and Anwar Usman. "The role of Praseodymium oxide-Impregnated Clinoptilolite Zeolite Catalyst to Increase Octane Number in Gasoline." E3S Web of Conferences 67 (2018): 03051. http://dx.doi.org/10.1051/e3sconf/20186703051.

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In the present work, the role of praseodymium oxide as a promotor of active site in zeolite base as catalyst for increasing the octance number in gasoline were investigated. In this study, we used three types of catalyst, namely the activated clipnotilolite zeolite (catalyst 1), Pr6O11-impregnated clinoptilolite zeolite 0.01 (w/w%) (catalyst 2) and Pr6O11-impregnated clinoptilolite zeolite 0.1 (w/w%) (catalyst 3). Both catalyst 2 and 3 were prepared by impregnation method. The calcination temperature for all of catalysts was set at 500°C for 2 hours to remove the organic impurities and stabilize the structure of catalyst. The Si/Al ratio increased from 5.1 to 5.85 with prasedymium nitrate hexahydrate percentage in catalysts 2 and 3 were 0.14 and 0.05%, respectively. The surface area of catalysts 1 - 3 are 19.42, 18.09 and 15.22 m2/g, respectively. The activity performance of catalyst 3 with 1 and 3 % loading at 27.7°C for 2 min have increased the octane number of 0.1. Increasing octane number of 0.1 was also confirmed by GC-MS data which showed the presence of decreasing C4-C11 hydrocarbon compounds and increasing of aromatic compounds. Pr6O11-impregnated clinoptilolite zeolite catalyst is potential for application in fuel system to increase octane number at room temperature (27.7°C).
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Gleiter, Rolf, Christoph Sigwart, and Bernd Kissler. "4 6-Dimethylenetricyclo[3.3.0.03,7]octane-2-one and 2,4,6-Trimethylenetricyclo[3.3.0.03,7]octane." Angewandte Chemie International Edition in English 28, no. 11 (November 1989): 1525–26. http://dx.doi.org/10.1002/anie.198915251.

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Nainggolan, Irwana, Shahidan Radiman, Ahmad Sazali Hamzah, and Rauzah Hashim. "The Effects of Branched-Tail Structure of Surfactant on the Phase Behaviour of Alkylglucoside/Water/n-Octane Ternary System." Applied Mechanics and Materials 754-755 (April 2015): 944–49. http://dx.doi.org/10.4028/www.scientific.net/amm.754-755.944.

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Two glycolipids were synthesized to study the lyotropic behavior of these glycolipids in alkylglucoside/water/n-octane ternary system. These glycolipids have been distinguished based on the structure of alkyl chain (branched-alkyl chain and straight alkyl chain). 2-octyl-β-D-glucopyranoside (2-OG) and 2-ethylhexyl-β-D-glucopyranoside (2-EHG) were used as surfactants to perform two types of phase diagram. Phase behaviours investigated were phase behaviours of 2-OG/n-octane/water ternary system and 2-EHG/n-octane/water ternary system. Small angle x-ray (SAXS) and optical polarizing microscope were used as the instruments to study the lyotropic phase behaviour of these two surfactans in ternary phase diagram. Study the effect of branched-tail structure on the phase behaviour of glycolipids in ternary system is one of strategy to derive the structure-property relationship. For this purpose, 2-OG and 2-EHG were used as surfactants in the same ternary system. The phase diagram of 2-OG/water/n-octane ternary system showed rectangular ribbon phase and lamellar phase. The phase diagram of 2-EHG/water/n-octane ternary system showed wide region of lamellar lyotropic liquid crystalline in different ratio of weight composition. In 2-OG/water/n-octane ternary system, as more surfactant was added to the system, the interlayer spacing, d1 and scattering angle, a value increased, whereas in 2-EHG/water/n-octane ternary system, the d1 and a value decreased.
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Drzewinski, Witold. "Esters of (R)-2-(6-hydroxynaphthalene-2-yl)octane." Liquid Crystals 40, no. 8 (May 20, 2013): 1060–66. http://dx.doi.org/10.1080/02678292.2013.800597.

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Wibowo, Cahyo Setyo, Bambang Sugiarto, Ardi Zikra, Alva Budi, Try Mulya, and Maymuchar. "The Effect of Gasoline-Bioethanol Blends to The Value of Fuel’s Octane Number." E3S Web of Conferences 67 (2018): 02033. http://dx.doi.org/10.1051/e3sconf/20186702033.

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A fuel gasoline engine classified based is octane number, test for octane number using CFR engine with RON (Research Octane Number) ASTM D 2699 and MON (Motor Octane Number) ASTM D 2700. Bioethanol can booster octane number if blended to gasoline. A fuel to a higher octane can be run at a higher compression ratio without causing detonation or knocking engine. Compression is directly related to thermodynamic efficiency but to blended bioethanol can decrease the heating value of the fuel. The design engine on the market had compression ratio specified and needed octane number minimum specified. The experimental using CFR engine and using fuel gasoline in the market with blended bioethanol start from 5% -20% and analysis the relationship octane number after blended bioethanol with value compression ratio gasoline engine at the market. The objective of this research was the effect of blended bioethanol of varying gasoline forward octane number. The effect of blended bioethanol of gasoline between 5%-20% could increase to 11% of gasoline octane 88, 2% of gasoline octane 98.
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Ramesh, Subbiah, Ramadas Balakumar, John R. Rizzo, and Tony Y. Zhang. "Facile synthesis of 2-azaspiro[3.4]octane." Organic & Biomolecular Chemistry 17, no. 11 (2019): 3056–65. http://dx.doi.org/10.1039/c9ob00306a.

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Synthesis of 2-azaspiro[3.4]octane was achieved by ring annulation of five-membered as well as four-membered rings. The merits and limitations of the three efficient synthetic methodologies developed are discussed.
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Skovsgaard, Signe, and Andrew D. Bond. "1,4-Diazoniabicyclo[2.2.2]octane bis(2-chlorobenzoate)." Acta Crystallographica Section E Structure Reports Online 64, no. 8 (July 5, 2008): o1416. http://dx.doi.org/10.1107/s1600536808020096.

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Carman, Raymond M., and Roger P. C. Derbyshire. "Azacineole (1,3,3-Trimethyl-2-azabicyclo[2.2.2]octane)." Australian Journal of Chemistry 56, no. 4 (2003): 319. http://dx.doi.org/10.1071/ch02189.

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Dissertations / Theses on the topic "2]octane"

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Boulebnane, Hassane. "Étude conformationnelle et structurale des molécules hétéro-1 spiro (2. 5) octane par spectroscopie micro-onde." Nancy 1, 1988. http://www.theses.fr/1988NAN10091.

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L'étude des spectres de rotation de cinq isomères entre 12 et 26 GHZ permet la détermination des constantes de rotation dans l'approximation du rotateur rigide. La valeur du défaut d'inertie permet d'estimer la géométrie probable de chaque isomère et d'observer une déformation du cycle héxanique qui se manifeste surtout par un aplatissement
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Wang, Haiyu, and Abbas Shilabin. "Synthesis of 2-Carbamoyl-4-Oxo-1,5-Diazabicyclo [3.2.1] Octane Derivatives as a Possible Inhibitors of Serine β-Lactamases." Digital Commons @ East Tennessee State University, 2018. https://dc.etsu.edu/asrf/2018/schedule/178.

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Antibiotic resistance is becoming ever more severe due in part to the increasing use of antibiotic drugs. One significant contributor to this problem is the production of β-lactamase enzymes that provide resistance to common β-lactam antibiotics. The scope of this research is to synthesize and study the β-lactamase inhibitors of 2-carbamoyl-4-oxo-1,5-diazabicyclo [3.2.1] octane derivatives. Currently the research process is in the beginning stages of synthesizing three compounds: (R)-hexahydro-6-oxopyrimidine-4-carboxylic acid (1a), hexahydro-2,2-dimethyl-6-oxopyrimidine-4-carboxylic acid (1b) and hexahydro-6-oxo-2-phenylpyrimidine-4-carboxylic acid (1c). The future steps are to synthesize (R) -3-(methoxycarbonyl)-hexahydro-6-oxopyrimidine-4-carboxylic acid (2a), (R)-dimethyl tetrahydro-4-oxopyrimidine-1,6(2H)-dicarboxylate (3a) and (R)-methyl hexahydro-6-oxopyrimidine-4-carboxylate (4a). All the compounds will be evaluated for the inhibitory activities against pure TEM-1 and P99 β-lactamase.
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Masri, Fadi. "Synthèse de dérivés fonctionnalisés du 8-méthyl-8-azabicyclo[3. 2. 1]octane : vers de nouveaux marqueurs technétiés des transporteurs des monoamines." Université Joseph Fourier (Grenoble), 2003. http://www.theses.fr/2003GRE10029.

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Mehmandoust, Maryam. "Synthèse de dihydro-1, 2 pyridines et d'équivalents de sels de dihydro-2, 5 pyridinium à partir d'amines primaires chirales : application à la synthèse énantiosélective de dérivés d'isoquinuclidines et de pipéridines 2-substituées." Paris 11, 1989. http://www.theses.fr/1989PA112254.

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Une méthode générale de synthèse des sels de pyridinium N-substitués par différents auxiliaires chiraux, une application de la réaction de Zincke, à partir des amines primaires chirales correspondantes, est décrite. Par réduction au borohydrure de sodium en milieu alcalin, ces sels de pyridinium conduisent aux dihydro-1,2 pyridines correspondantes dont les réactions de cycloaddition avec l'acrylate de méthyle ont été étudiées. Des composés azabicyclo[2. 2. 2]octane (isoquinuclidines), dont la configuration absolue a été établie, sont obtenus avec des e. D. De 20 à 33% et une bonne pureté optique. La réduction des sels de pyridinium dérivés des aminoalcools tel que la (R)-phénylglycinol dans les mêmes conditions conduit aux intermédiaires de type oxazolidine équivalent stable d'un sel de dihydro-2,5 pyridinium. L'alkylation stéréosélective de ces derniers par les réactifs de Grignard, suivie de l'élimination de l’auxiliaire donne accès aux alkyl-2 tétrahydro-1,2,3,6 pyridines optiquement active. L'intérêt de cette méthode générale pour l'élaboration des squelettes pipéridiniques, est illustré par la synthèse de la (R)-(+)-anatabine ainsi que la (S)-(+)coniine
The reaction of chiral primary amines with 2,4-dinitro phenyl pyridinium chloride, according to Zincke's procedure, leads to chiral pyridinium salts which can be reduced with NaBH4 in an alkaline medium to the corresponding 1,2-dihydropyridines bearing the chiral substituent on the nitrogen. Cycloaddition reactions of these dihydropyridines with methyl acrylate give isoquinuclidines in 20-33% d. E. Absolute configuration of optically pure isoquinuclidines separated from this diastereoisomeric mixture is established. On the other hand, reduction of pyridinium salts derived from amino alcohols such as (R)-phenyl glycinol in the same conditions leads to new oxazolidine-type intermediates which can be considered as 2,5-dihydropyridinium salt equivalents. Stereoselective alkylation followed by removal of the chiral auxilliary provides a simple access to enantio­ merically pure 2-alkyl 1,2,3,6-tetrahydropyridines. The usefulness of this methodology for the construction of optically pure piperidine derivatives is illustrated by the synthesis of (R)-(+)-anatabine and (S)-(+)-coniine
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Lemouchi, Cyprien. "Moteurs Moléculaires Cristallins Photo-pilotés." Phd thesis, Université d'Angers, 2010. http://tel.archives-ouvertes.fr/tel-00801226.

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L'engouement aujourd'hui pour la manipulation des propriétés électriques des supraconducteurs moléculaires dans le domaine des matériaux, nous a conduit à installer des gyroscopes au sein du cristal, pour que la propriété dynamique puisse moduler l'environnement électrostatique pouvant déboucher vers un nouvel ordre de charge et des structures ferroélectriques. Une machine moléculaire qui possède un rotor, un axe de rotation et des stators tel que le 1,4-diéthynylbicyclo[2,2,2]octane, a été choisie pour sa particularité à interagir avec la lumière, que l'on organise au sein du solide, sous forme de monocristaux appelés moteurs cristallins. La RMN CP/MAS sur poudre cristalline et monocristal a permis de caractériser le mouvement du rotor. Le développement d'une approche cristalline ajouté à la fonctionnalisation des rotors ont permis leur auto-assemblage et leur installation dans des architectures ouvertes organisées autour de cation métalliques (MOF,PCP,), ce qui a permis l'élaboration de matériaux multifonctionnels, dotés de la fonction dynamique, aux propriétés de conductivité ou de transition spin (SCO-MOF). Finalement, l'étude de systèmes cristallins dynamiques de basse dimentionnalité en optique non linéaire a permis de mettre en évidence le phénomène de photo-pilotage des gyroscopes par la lumière au sein du solide. le développement de systèmes plus élaborés permettra de mieux comprendre ce phénomène afin de l'utiliser dans des applications industrielles.
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Couturier, Cédric. "Etudes vers la synthèse totale de la (-)-lémonomycine. Synthèse d'acides beta-aminés fonctionnalisés par ouverture nucléophile d'aziridiniums dérivés de la sérine." Phd thesis, Palaiseau, Ecole polytechnique, 2005. http://www.theses.fr/2005EPXX0029.

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GANDOLFI, ISABELLE. "Rearrangements acido-catalyses de systemes 2-oxa-bicyclo(4. 2. 0) octanes. Contribution a la synthese d'analogues des trichothecenes." Paris 11, 1993. http://www.theses.fr/1993PA112027.

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Ce travail decrit les rearrangements acido-catalyses des systemes 2-oxa-bicyclo(4. 2. 0) octanes: contribution a la synthese des cycles pontes b/c des mycotoxines de type trichothecene telles que l'anguidine: 1) voie lactone: l'addition photochimique de l'acetylene sur la lactone 15 n'est pas stereospecifique. De ce fait, aucun rearrangement n'a ete tente sur le cyclobutenyl carbinol b; 2) voie enone: differents alcools tertiaires 48 et 49, possedant le systeme 2-oxa-bicyclo(4. 2. 0)octane ont ete synthetises. Leur stabilite en presence de bf#3-et#2o ou d'acide formique ne conduit pas, dans les conditions douces etudiees, a la formation du systeme ponte (3. 2. 1) octane cible; 3) la stabilite de ces unites 2-oxa-bicyclo(4. 2. 0)octanes a ete confirmee dans le cas du compose 69 en presence de bf#3-et#2o. La formation de l'isomere 73 a partir de 69 implique la rupture de la liaison centrale par un mecanisme de type retroaldolisation; 4) l'etude des effets conformationnels des differents composes synthetises en r. M. N. #1#3c montre que ce squelette 2-oxa-bicyclo(4. 2. 0) octene est flexible. A l'inverse, la stabilite du systeme sature correspondant est a associer aux plus faibles variations relevees des deplacements chimiques
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Brownell, Arnold S. "Synthesis and pharmacology of 2-substituted-6-(N,N-dimethylamino)-5-phenylbicyclo[222]octanes as dopamine uptake inhibitors : 2-phenyl and 2-benzyl analogs as potential cocaine abuse treatment agents." Thesis, Georgia Institute of Technology, 2003. http://hdl.handle.net/1853/27590.

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Coons, Susanna. "Synthesis and pharmacology of site-specific cocaine abuse treatment agents : 6-(N,N-Dimethylamino)-5-(4-chlorophenyl)bicyclo[222]octan-2-yl benzoate." Thesis, Georgia Institute of Technology, 2000. http://hdl.handle.net/1853/27609.

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Dennewald, Danielle [Verfasser], Dirk [Akademischer Betreuer] Weuster-Botz, and Urs von [Akademischer Betreuer] Stockar. "Biphasic whole-cell synthesis of R-2-octanol with recycling of the ionic liquid / Danielle Dennewald. Gutachter: Urs von Stockar. Betreuer: Dirk Weuster-Botz." München : Universitätsbibliothek der TU München, 2011. http://d-nb.info/1019588683/34.

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Book chapters on the topic "2]octane"

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Winkelmann, J. "Diffusion of hydrogen (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 1344. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_1013.

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Winkelmann, J. "Diffusion of helium (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 1425. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_1070.

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Winkelmann, J. "Diffusion of nitrogen (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 1519. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_1147.

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Winkelmann, J. "Diffusion of oxygen (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 1573. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_1192.

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Winkelmann, J. "Diffusion of octane (1); air (2)." In Gases in Gases, Liquids and their Mixtures, 1203. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_884.

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Winkelmann, J. "Diffusion of octane (1); argon (2)." In Gases in Gases, Liquids and their Mixtures, 1204. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_885.

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Winkelmann, J. "Diffusion of octane (1); helium (2)." In Gases in Gases, Liquids and their Mixtures, 1209. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_889.

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Winkelmann, J. "Diffusion of deuterium (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 1276. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_953.

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Winkelmann, J. "Diffusion of methane (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 567. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_310.

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Winkelmann, J. "Diffusion of ethane (1); octane (2)." In Gases in Gases, Liquids and their Mixtures, 573. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-49718-9_316.

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Conference papers on the topic "2]octane"

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Valverde-Aguilar, Guadalupe, Jorge Garcia-Macedo, Xianghuai Wang, Jeffrey I. Zink, and Stephen F. Nelsen. "Photoinduced electron transfer in 2- tert -butyl-3-(anthracen-9-yl)-2,3-diazabicyclo[2.2.2]octane." In SPIE Optics + Photonics, edited by Zeno Gaburro and Stefano Cabrini. SPIE, 2006. http://dx.doi.org/10.1117/12.680904.

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Dagaut, Philippe, Guillaume Dayma, Florent Karsenty, and Zeynep Serinyel. "The Combustion of Synthetic Jet Fuels (Gas to Liquid and Coal to Liquid) and Multi-Component Surrogates: Experimental and Modeling Study." In ASME Turbo Expo 2015: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/gt2015-42004.

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Research on synthetic jet fuels production and combustion has recently gained importance because they could help addressing security of supply and sustainable air transportation challenges. The combustion of a 100% Gas to Liquid from Shell (C10.45H23.06; M=148.44 g.mol−1; H/C=2.20; density=737.7 g L−1), a 100% vol. Coal to Liquid from Sasol (C11.06H21.6; M=154.32 g mol−1; H/C=1.95; density= 815.7 g L−1) and surrogates composed of various concentrations of n-decane iso-octane, n-propylcyclohexane, n-propylbenzene, and decalin, were studied in a jet-stirred reactor under the same conditions (temperature, 550–1150 K; pressure, 10 bar; equivalence ratio, 0.5–2). Comparison of these results helped designing optimum surrogate model fuels for the chemical kinetic computations. For simulating the kinetics of oxidation of the synthetic fuels we used new surrogates consisting of mixtures of n-decane, iso-octane, 2-methylheptane, 3-methylheptane, decalin, n-propylcyclohexane, n-propylbenzene, and tetralin. The detailed chemical kinetic reaction mechanism proposed here consisted of 2430 species reacting in 10962 reversible reactions. It was validated using the entire experimental database obtained previously in our laboratory and in the present work. The current chemical kinetic model was also tested for the auto-ignition under shock tubes using data from the literature. Kinetic computations involving reaction paths analyses and sensitivity analyses were used to interpret the results.
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Badra, Jihad A., Jaeheon Sim, Ahmed Elwardany, Mohammed Jaasim, Yoann Viollet, Junseok Chang, Amer A. Amer, and Hong G. Im. "Numerical Simulations of Hollow Cone Injection and Gasoline Compression Ignition Combustion With Naphtha Fuels." In ASME 2015 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/icef2015-1159.

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Gasoline compression ignition (GCI), also known as partially premixed compression ignition (PPCI) and gasoline direct injection compression ignition (GDICI), engines have been considered an attractive alternative to traditional spark ignition engines. Lean burn combustion with the direct injection of fuel eliminates throttle losses for higher thermodynamic efficiencies, and the precise control of the mixture compositions allows better emission performance such as NOx and particulate matter (PM). Recently, low octane gasoline fuel has been identified as a viable option for the GCI engine applications due to its longer ignition delay characteristics compared to diesel and lighter evaporation compared to gasoline fuel [1]. The feasibility of such a concept has been demonstrated by experimental investigations at Saudi Aramco [1, 2]. The present study aims to develop predictive capabilities for low octane gasoline fuel compression ignition engines with accurate characterization of the spray dynamics and combustion processes. Full three-dimensional simulations were conducted using CONVERGE as a basic modeling framework, using Reynolds-averaged Navier-Stokes (RANS) turbulent mixing models. An outwardly opening hollow-cone spray injector was characterized and validated against existing and new experimental data. An emphasis was made on the spray penetration characteristics. Various spray breakup and collision models have been tested and compared with the experimental data. An optimum combination has been identified and applied in the combusting GCI simulations. Linear instability sheet atomization (LISA) breakup model and modified Kelvin-Helmholtz and Rayleigh-Taylor (KH-RT) break models proved to work the best for the investigated injector. Comparisons between various existing spray models and a parametric study have been carried out to study the effects of various spray parameters. The fuel effects have been tested by using three different primary reference fuel (PRF) and toluene primary reference fuel (TPRF) surrogates. The effects of fuel temperature and chemical kinetic mechanisms have also been studied. The heating and evaporative characteristics of the low octane gasoline fuel and its PRF and TPRF surrogates were examined.
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Suttle, Aaron E., Brian T. Fisher, Dennis R. Parnell, and Joshua A. Bittle. "Demonstrating a Direct-Injection Constant-Volume Combustion Chamber As a Validation Tool for Chemical Kinetic Modeling of Liquid Fuels." In ASME 2018 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/icef2018-9729.

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Supporting chemical kinetics model development with robust experimental results is the job of shock-tube, rapid compression machine, and other apparatus operators. A key limitation of many of these systems is difficulty with preparation of a fuel vapor-air mixture for heavy liquid fuels. Previous work has suggested that the Cetane Ignition Delay (CID) 510 system is capable of providing data useful for kinetics validation. Specifically, this constant-volume combustion chamber (1) can be characterized by a single bulk temperature, and (2) uses a high-pressure diesel injector to generate rapid fuel-air mixing and thus create a homogeneous mixture well before ignition. In this study, initial experiments found relatively good agreement between experiments and kinetic models for n-heptane and poor agreement for iso-octane under nominally the same ignition delay ranges for ambient conditions under which the mixture is determined to be effectively homogeneous. After excluding potential non-kinetic fuel properties as causes, further experiments highlight the high pressure sensitivity of the negative temperature coefficient (NTC) behavior. While this challenge is well known to kinetic mechanism developers, the data set included in this work (n-heptane at 5 bar and iso-octane at 5–20 bar, each for various equivalence ratios) can be added to those used for validation. The results and system characterization presented demonstrate that this combustion system is capable of capturing kinetic effects decoupled from the spray process for these primary reference fuels. Future work can leverage this capability to provide kinetics validation data for most heavy, exotic, or otherwise difficult to test liquid fuels.
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Kalvakala, Krishna C., Pinaki Pal, Yunchao Wu, Goutham Kukkadapu, Christopher Kolodziej, Jorge Pulpeiro Gonzalez, Muhammad Umer Waqas, Tianfeng Lu, Suresh K. Aggarwal, and Sibendu Som. "Numerical Analysis of Fuel Effects on Advanced Compression Ignition Using a Virtual Cooperative Fuel Research Engine Model." In ASME 2020 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/icef2020-2939.

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Abstract Growing environmental concerns and demand for better fuel economy are driving forces that motivate the research for more advanced engines. Multi-mode combustion strategies have gained attention for their potential to provide high thermal efficiency and low emissions for light-duty applications. These strategies target optimizing the engine performance by correlating different combustion modes to load operating conditions. The extension from boosted SI mode at high loads to advanced compression ignition (ACI) mode at low loads can be achieved by increasing compression ratio and utilizing intake air heating. Further, in order to enable an accurate control of intake charge condition for ACI mode and rapid mode-switches, it is essential to gain fundamental insights into the autoignition process. Within the scope of ACI, homogeneous charge compression ignition (HCCI) mode is of significant interest. It is known for its potential benefits, operation at low fuel consumption, low NOx and PM emissions. In the present work, a virtual Cooperative Fuel Research (CFR) engine model is used to analyze fuel effects on ACI combustion. In particular, the effect of fuel Octane Sensitivity (S) (at constant RON) on autoignition propensity is assessed under beyond-RON (BRON) and beyond-MON (BMON) ACI conditions. The 3D CFR engine computational fluid dynamics (CFD) model employs finite-rate chemistry approach with multi-zone binning strategy to capture autoignition. Two binary blends with Research Octane Number (RON) of 90 are chosen for this study: Primary reference fuel (PRF) with S = 0, and toluene-heptane (TH) blend with S = 10.8, representing paraffinic and aromatic gasoline surrogates. Reduced mechanisms for these blends are generated from a detailed gasoline surrogate kinetic mechanism. Simulation results with the reduced mechanisms are validated against experimental data from an in-house CFR engine, with respect to in-cylinder pressure, heat release rate and combustion phasing. Thereafter, the sensitivity of combustion behavior to ACI operating condition (BRON vs BMON), air-fuel ratio (λ = 2 and 3), and engine speed (600 and 900rpm) is analyzed for both fuels. It is shown that the sensitivity of a fuel’s autoignition characteristics to λ and engine speed significantly differs at BRON and BMON conditions. Moreover, this sensitivity is found to vary among fuels, despite the same RON. This study also indicates that the octane index (OI) fails to capture the trend in the variation of autoignition propensity with S under BMON conditions.
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Goldthwaite, Donald, Mohamad Metghalchi, and James C. Keck. "Refinement of Reduced Chemical Mechanisms for the Modeling of the Rapid Compression Combustion of Heptane and Octane." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81368.

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Reduced chemical mechanisms for heptane and octane, originally developed by Keck and Hu, have been shown to give excellent agreement with experimental ignition delay times obtained using a rapid compression machine. These mechanisms consist of 20 species and 41 reactions with 10 reactions detailing the initial breakdown sequence of the alkane, 2 global reactions leading to the formation of end products, and the remaining reactions specifying the path to equilibrium products. Until recently, the success of these mechanisms in matching experimental data rested in large part on the fine tuning of forward rates, and the inclusion of specified reverse rates. For a given reaction, the calculation of the reverse rate from the forward rate and the equilibrium constant—detailed balancing—is the technically correct approach, and the focus of this work was the elimination of the specified reverse rates in favor of this approach. Elimination of the specified reverse rates was found to depend on the accuracy of the thermodynamic property data generated with NASA style polynomial coefficients. Both mechanisms are now able to match experimental data generated with the M.I.T. rapid compression machine with impressive agreement, by employing detailed balancing for the calculation of reverse rates. Current computation techniques include the Detailed and Rate Controlled Constrained Equilibrium methods. However, at the present time, only the detailed method includes the algorithm to model the rapid compression sequence. Work to incorporate the algorithm into the RCCE computation is now underway.
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Badra, Jihad, Fethi Khaled, Meng Tang, Yuanjiang Pei, Janardhan Kodavasal, Pinaki Pal, Opeoluwa Owoyele, Carsten Fuetterer, Mattia Brenner, and Aamir Farooq. "Engine Combustion System Optimization Using CFD and Machine Learning: A Methodological Approach." In ASME 2019 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/icef2019-7238.

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Abstract Gasoline compression ignition (GCI) engines are considered an attractive alternative to traditional spark-ignition and diesel engines. In this work, a Machine Learning-Grid Gradient Algorithm (ML-GGA) approach was developed to optimize the performance of internal combustion engines. Machine learning (ML) offers a pathway to transform complex physical processes that occur in a combustion engine into compact informational processes. The developed ML-GGA model was compared with a recently developed Machine learning Genetic Algorithm (ML-GA). Detailed investigations of optimization solver parameters and variables limits extension were performed in the present ML-GGA model to improve the accuracy and robustness of the optimization process. Detailed descriptions of the different procedures, optimization tools and criteria that must be followed for a successful output are provided here. The developed ML-GGA approach was used to optimize the operating conditions (case 1) and the piston bowl design (case 2) of a heavy-duty diesel engine running on a gasoline fuel with a Research Octane Number (RON) of 80. The ML-GGA approach yielded > 2% improvements in the merit function, compared to the optimum obtained from a thorough computational fluid dynamics (CFD) guided system optimization. The predictions from the ML-GGA approach were validated with engine CFD simulations. This study demonstrates the potential of ML-GGA to significantly reduce the time needed for optimization problems, without loss in accuracy compared to traditional approaches.
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Breitenbach, Joseane O., Tiago S. Renck, Pedro M. Moraes, Carlos E. Fortis Kwietniewski, Telmo R. Strohaecker, Gutemberg S. Pimenta, and Ilson Palmieri Baptista. "Evaluation of Stress Corrosion Cracking Susceptibility of the API 5L X70 Steel in Corn and Sugar Cane Ethanol Environments." In ASME 2015 34th International Conference on Ocean, Offshore and Arctic Engineering. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/omae2015-42184.

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The interest in renewable and cleaner fuels has stimulated ethanol production in the last decades. Some of the drivers for that ever increasing production were the Brazilian Alcohol Program, Kyoto Protocol and the replacement in USA of the octane booster MBTE (methyl-tert-buthyl ether) for ethanol. The world’s largest producers of ethanol are The United States of America and Brazil, where the main sources are corn and sugar cane, respectively. Production flow via pipeline is the safest and most cost effective way to connect the producers, usually spread across the country, to the distribution terminals. However, in USA there are evidences that ethanol may have caused stress corrosion cracking (SCC) in pipelines and also in storage tanks. Controversially, in Brazil ethanol has been transported and stored since the 1970’s without any indication of SCC. The aim of this work is to evaluate the susceptibility of the steel API 5L X70 [1] to SCC in different ethanol (corn and sugar cane) using slow strain rate testing (SSRT). These tests were carried out on notched specimens according to NACE TM 0111 [2]. The SSRT results carried out in corn ethanol have shown a considerable reduction of plastic elongation and a mixed fracture micromechanism of quasi-cleavage and intergranular facets clearly indicating a susceptibility of the API 5L X70 steel to SCC. The SSRT also demonstrated that the carbon steel tested here is completely immune to SCC in sugar cane ethanol.
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Lim, Jae Hyung, and Rolf D. Reitz. "High Load (21bar IMEP) Dual Fuel RCCI Combustion Using Dual Direct Injection." In ASME 2013 Internal Combustion Engine Division Fall Technical Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icef2013-19140.

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Dual-fuel reactivity controlled compression ignition (RCCI) combustion has shown high thermal efficiency and superior controllability with low NOx and soot emissions. However, as in other low temperature (LTC) combustion strategies, the combustion control using low exhaust gas recirculation (EGR) or high compression ratio at high load conditions has been a challenge. The objective of this work was to examine the efficacy of using dual direct injectors for combustion phasing control of high load RCCI combustion. The present computational work demonstrates that 21bar gross indicated mean effective pressure (IMEP) RCCI is achievable using dual direct injection. The simulations were done using the KIVA3V-Release 2 code with a discrete multi-component fuel evaporation model, coupled with sparse analytical Jacobian solver for describing the chemistry of the two fuels (iso-octane and n-heptane). In order to identify an optimum injection strategy a Nondominated Sorting Genetic Algorithm II (NSGA II), which is a multi-objective genetic algorithm, was used. The goal of the optimization was to find injection timings and mass splits among the multiple injections that simultaneously minimize the six objectives: soot, nitrogen oxide (NOx), carbon monoxide (CO), unburned hydrocarbon (UHC), indicated specific fuel consumption (ISFC), and ringing intensity. The simulations were performed for a 2.44 liter, heavy-duty engine with 15:1 compression ratio. The speed was 1800 rev/min and the intake valve closure (IVC) conditions were maintained at 3.42bar, 90°C, and 46% EGR. The resulting optimum condition has 12.6bar/deg peak pressure rise rate, 158bar maximum pressure, and 48.7% gross indicated thermal efficiency. NOx, CO, and soot emissions are very low.
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Kraus, W., Jochen Temper, and B. Vogler. "Synthesis of Substituted 2-Oxa-bicyclo[3.3.]octanes and -[4.3.0]nonanes." In The 1st International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 1997. http://dx.doi.org/10.3390/ecsoc-1-02057.

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