Calculated Optimized Structure and Geometric Analysis of Oxygenated Fuel Additives: Alcohols and Ethers

  • S. Gurkan Aydin Opticianry Department, Istanbul Gelisim University, Turkey
  • O. Polat Aircraft Mechanic-Engine Department, Istanbul Gelisim University, Turkey
  • A. Ozgen Medical Laboratory Techniques Department, Istanbul Gelisim University
  • E. Turali Aircraft Mechanic-Engine Department, Istanbul Gelisim University, Turkey
Keywords: gasoline, octane booster, energy, oxygenated fuel additives, molecular analysis, geometric analysis

Abstract

Oxygenated fuel additives are added to gasoline in order to reduce the gases released from vehicle engines, to increase the octane number, and to expand the use of renewable resources. In this study, molecular and geometric analysis of oxygenated fuel additives was conducted theoretically and the energy values of optimized structures were calculated. The effect of molecular energy and the bond structure between C, H and O on the chemical and physical properties of some oxygen fuel additives were investigated. The obtained results will form the basis for future studies in obtaining more environmentally friendly fuels.

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References

A. Demirbas, Green energy and technology: Biofuels, Springer, 2009

EIA, Annual energy outlook 2012, with projections to 2035, U.S. Energy Information Administration, 2012

BP, “BP Statistical review of world energy”, available at: https://www.bp.com/en/global/corporate/energy-economics/statistical-review-of-world-energy.html, 2019

EPDK, Enerji yatirimcisi el kitabi, pp. 45-52, EPDK, 2012 (in Turkish)

PETDER, Petrol sektor raporu Ocak-Haziran, pp. 3-6, PETDER, 2012 (in Turkish)

TPAO, Ham petrol ve dogal gaz sektor raporu”, TPAO, 2011 (in Turkish)

EPDK, Petrol piyasası sekor raporu”, EPDK, 2012 (in Turkish)

World Wildlife Fund, Enerji raporu, WWF, 2011 (in Turkish)

International Energy Agency, Key world energy statistics, IEA, 2012

Organization of the Petroleum Exporting Countries, World oil outlook, OPEC, 2012

A. Arteconi, A. Mazzarini, G. D. Nicola, “Emissions from ethers and organic carbonate fuel additives: A review”, Water, Air, & Soil Pollution, Vol. 221, Article ID 405, 2011

O. I. Awad, R. Mamat, O. M. Ali, N. A. C. Sidik, T. Yusaf, K. Kadirgama, M. Kettner, “Alcohol and ether as alternative fuels in spark ignition engine: A review”, Renewable and Sustainable Energy Reviews, Vol. 82, pp. 2586-2605, 2018

H. Sharudin, N. R. Abdullah, G. Najafi, R. Mamat, H. H. Masjuki, “Investigation of the effects of iso-butanol additives on spark ignition engine fuelled with methanol-gasoline blends”, Applied Thermal Engineering, Vol. 114, pp. 593-600, 2017

I. Sezer, A. Bilgin, “Effects of methyl tert-butyl ether addition to base gasoline on the performance and CO emissions of a spark ignition engine”, Energy Fuels, Vol. 22, No. 2, pp. 1341-1348, 2008

M. K. Balki, C. Sayin, M. Canakci, “The effect of different alcohol fuels on the performance, emission and combustion characteristics of a gasoline engine”, Fuel, Vol. 115, pp. 901-906, 2014

W. D. Hsieh, R. H. Chen, T. L. Wu, T. H. Lin, “Engine performance and pollutant emission of an SI engine using ethanol–gasoline blended fuels”, Atmospheric Environment, Vol. 36, No. 3, pp. 403-410, 2002

M. Canakci, A. N. Ozsezen, E. Alptekin, M. Eyidogan, “Impact of alcohol–gasoline fuel blends on the exhaust emission of an SI engine”, Renewable Energy, Vol. 52, pp. 111-117, 2013

Z. Muzikova, M. Pospisil, G. Sebor, “Volatility and phase stability of petrol blends with ethanol”, Fuel, Vol. 88, No. 8, pp. 1351-1356, 2009

V. R. Surisetty, A. K. Dalai, J. Kozinski, “Alcohols as alternative fuels: An overview”, Applied Catalysis A: General, Vol. 404, No. 1-2, pp. 1-11, 2011

E. W. D. Menezes, R. Cataluna, D. Samios, R. D. Silva, “Addition of an azeotropic ETBE/ethanol mixture in eurosuper-type gasolines”, Fuel, Vol. 85, No. 17-18, pp. 2567-2577, 2006

D. P. Lince, L. R. Wilson, G. A. Carlson, “Methyl tert-butyl ether (MTBE) contamination in private wells near gasoline stations in upstate New York”, Bulletin of Environmental Contamination and Toxicology, Vol. 61, No. 4, pp. 484-488, 1998

F. Ancillotti, V. Fattore, “Oxygenate fuels: Market expansion and catalytic aspect of synthesis”, Fuel Processing Technology, Vol. 57, No. 3, pp. 163-194, 1998

E. W. D. Menezes, R. Cataluna, “Optimization of the ETBE (ethyl tert-butyl ether) production process”, Fuel Processing Technology, Vol. 89, No. 11, pp. 1148-1152, 2008

R. D. Silva, R. Cataluna, E. W. D. Menezes, D. Samios, C. M. S. Piatnicki, “Effect of additives on the antiknock properties and Reid vapor pressure of gasoline”, Fuel, Vol. 84, No. 7-8, pp. 951-959, 2005

C. Vauclair, H. Tarjus, P. Schaetzel, “Permselective properties of PVA-PAA blended membrane used for dehydration of fusel oil by pervaporation”, Journal of Membrane Science, Vol. 125, No. 2, pp. 293-301, 1997

R. Cataluna, R. D. Silva, E. W. D. Menezes, R. B. Ivanov, “Specific consumption of liquid biofuels in gasoline fuelled engines”, Fuel, Vol. 87, No. 15-16, pp. 3362-3368, 2008

S. Miertus, E. Scrocco, J. Tomasi, “Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects”, Chemical Physics, Vol. 55, No. 1, pp. 117-129, 1981

R. Cammi, J. Tomasi, “Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges”, Journal of Computational Chemistry, Vol. 16, No. 12, pp. 1449-1458, 1995

M. J. Frisch, G. Trucks, K. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, J. Montgomery, T. Vreven, K. N. Kudin, J. Burant, J Millam, S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. Knox, H. Hratchian, D. Cross, V. Bakken, C. Adamo, J. J. Merchan, R. Gomperts, R. Stratmann, O. Yazyev, A. Austin, R. Cammi, C. Pomelli, J. Ochterski, P. Ayala, K. Morokuma, G. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. Strain, O. Farkas, S. Malick, A. Rabuck, K. Raghavachari, J. Foresman, J. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Mata, D. Fox, T. Keith, S. Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. Gill, B. Johnson, W. Chen, M. Wong, R. S. Gonzalez, J. Pople, J. Dannenberg, V. Zakrzewski, A. Daniels, A. G. Baboul, Y. Peng, G. E. Scuseria, J. M. Millam, J. B. Foresman, M. J. Frisch, J. A. Montgomery, R. E. Stratmann, D. K. Malick, X. B. Li, T. Keith, M. W. Wong, H. B. Schlegel, P. Y. Ayala, B. B. Stefanov, M. Hada, R. L. Martin, K. N. Kudin, H. P. Hratchian, G. A. Voth, A. J. Austin, M. C. Strain, C. Adamo, P. M. W. Gill, M. A. Robb, G. A. Petersson, J. B. Cross, J. L. Torre, G. W. Trucks, J. C. Burant, D. J. Fox, A. D. Rabuck, C. Huerta, M. Akhras, J. R. Cheeseman, S. S. Iyengar, J. A. Pople, J. E. Knox, J. W. Ochterski, B. A. Johnson, Gaussian 03. Revision C.02, Gaussian Inc., 2004

A. Frish, A. B. Nielsen, A. J. Holder, Gauss view user manual, Gaussian Inc., 2001

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