Volume 8, Issue 2, March 2020, Page: 47-52
Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces
Li Na, Research Institute of Petroleum Processing, Beijing, China
Han Lu, Research Institute of Petroleum Processing, Beijing, China
Guo Xin, Research Institute of Petroleum Processing, Beijing, China
Tao Zhiping, Research Institute of Petroleum Processing, Beijing, China
Long Jun, Research Institute of Petroleum Processing, Beijing, China
Received: Apr. 9, 2020;       Published: May 29, 2020
DOI: 10.11648/j.ogce.20200802.13      View  68      Downloads  144
Using molecular simulation technology based on classical mechanic methods, the physical adsorption conformation of the representative conventional gasoline molecule, ethanol molecule and its oxidation intermediates, including acetaldehyde and acetic acid, on different metal surfaces was performed. Furthermore, the interaction energy composed of van der Waals and electrostatic between the absorbed molecules and the metal surfaces was calculated to study the influence of ethanol gasoline on the metal materials in comparison with the conventional gasoline. The results concluded that iron is the most likely to make strong physical adsorption with organic molecules than other surfaces, whether it is conventional gasoline molecule or ethanol molecule, or the oxidation intermediates. It may be related to the crystal configuration, coordination, atomic electron distribution and orbitals distribution of iron surface. The most stable among the studied surfaces is copper, followed by aluminum. Acid molecules, due to the presence of carboxyl group, are the most prone to form strong adsorption on the metal surfaces. The functional additives, such as antioxidant, stabilizer, detergent, dispersant or corrosion inhibitor, were critical for ethanol gasoline to avoid the undesirable influences. ESP distribution and the charges of the module molecules were calculated to make further analysis based on quantum theory.
Ethanol Gasoline, Physical Adsorption, Metal Surface, Molecular Simulation
To cite this article
Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun, Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces, International Journal of Oil, Gas and Coal Engineering. Vol. 8, No. 2, 2020, pp. 47-52. doi: 10.11648/j.ogce.20200802.13
Copyright © 2020 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Nagpal JM, Joshi GC, Singh J, Kumar K. Studies on the nature of gum formed in cracked naphtas [J]. Oxid Commun 1998, 21 (4): 468-477.
Xue Dong, Yachao Chang, Bo Niu, et al. Development of a practical reaction model of polycyclic aromatic hydrocarbon (PAH) formation and oxidation for diesel surrogate fuel [J]. Fuel, 2020, 267: 117159.
Kinoshita M, Saito A, Matsushita S, Shibata H, Niwa Y. Study of deposit formation mechanism on gasoline injection nozzle [C]. SAE paper 1998, 19: 355-357.
Li Na, Long Jun, Zhao Yi, et al. Molecular Simulation of the Mechanism of Oxidation Gum Formation of Typical Gasoline Hydrocarbon [J]. Acta Petrolei Sinica (Petroleum Processing Section), 2018, 34 (2): 354-364.
Li Na, Long Jun, Zhao Yi, Tao Zhiping, Dai Zhenyu. DFT study of oxidation initiation for different compound in gasoline [J]. Journal of Clean Energy Technologies, 2017, 6 (3): 242-245
Paul Lacey, Sandro Gail, Jean Marc Kientz, et. al. Internal Fuel Injector Deposits [C]. SAE Paper 2011-01-1925.
Akio Tanaka, Koichi Yamada, Toshihiko Omori, et. al. Inner Diesel Injector Deposit Formation Mechanism [C]. SAE Paper, 2013-01-2661.
Ji Xiang, Song Yingjin, Liu Rui, et al. Effect of oxidation decay of alcohol fuel engine on exhaust emission [J]. Journal of Harbin University of Commerce (Natural Sciences Edition), 2018, 34 (5): 573-576.
Nicholas J. Kuprowicz, Steven Zabarnick, Zachary J. West, et. al. Use of Measured Species Class Concentrations with Chemical Kinetic Modeling for the Prediction of Autoxidation and Deposition of Jet Fuels [J]. Energy &Fuels 2007, 21, 530-544.
Li Na, Han Lu, Guo Xin, et al. DFT study of oxidation reaction paths for ethanol gasoline [J]. Journal of Energy and Natural Resources, accepted.
Ruben Epping, Stefanie Kerkering, Jan T. Andersson. Influence of Different Compound Classes on the Formation of Sediments in Fossil Fuels During Aging [J]. energy& fuels, 2014, 28, 5649-5656.
Delley B. From molecules to solids with the DMol3 approach [J]. J Chem Phys, 2000, 113 (18): 7756-7764.
Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects [J]. Phys Rev, 1965, 140 (4A): A1133-A1138.
J. P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 1996, 77: 3865-3868.
Saha S K, Dutta A, Ghosh P, et al. Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach [J]. Phys Chem Chem Phys, 2016, 18: 17898-179.
Li X, Deng S, Fu H, et al. Adsorption and inhibition effect of 6-benzylaminopurine on cold rolled steel in 1.0 M HCl [J]. Electrochim Acta, 2009, 54 (16): 4089-4098.
Mishra P M. Electron affinity calculation for selected PAHs using DFT: Effect of cyclopenta ring fusion and aromaticity [J]. Comput Theor Chem, 2015, 1068: 165-171.
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