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.
Published in | International Journal of Oil, Gas and Coal Engineering (Volume 8, Issue 2) |
DOI | 10.11648/j.ogce.20200802.13 |
Page(s) | 47-52 |
Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
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Copyright © The Author(s), 2020. Published by Science Publishing Group |
Ethanol Gasoline, Physical Adsorption, Metal Surface, Molecular Simulation
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APA Style
Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun. (2020). Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces. International Journal of Oil, Gas and Coal Engineering, 8(2), 47-52. https://doi.org/10.11648/j.ogce.20200802.13
ACS Style
Li Na; Han Lu; Guo Xin; Tao Zhiping; Long Jun. Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces. Int. J. Oil Gas Coal Eng. 2020, 8(2), 47-52. doi: 10.11648/j.ogce.20200802.13
AMA Style
Li Na, Han Lu, Guo Xin, Tao Zhiping, Long Jun. Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces. Int J Oil Gas Coal Eng. 2020;8(2):47-52. doi: 10.11648/j.ogce.20200802.13
@article{10.11648/j.ogce.20200802.13, author = {Li Na and Han Lu and Guo Xin and Tao Zhiping and Long Jun}, title = {Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces}, journal = {International Journal of Oil, Gas and Coal Engineering}, volume = {8}, number = {2}, pages = {47-52}, doi = {10.11648/j.ogce.20200802.13}, url = {https://doi.org/10.11648/j.ogce.20200802.13}, eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ogce.20200802.13}, abstract = {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.}, year = {2020} }
TY - JOUR T1 - Study of Physical Adsorption for Ethanol Gasoline on Metal Surfaces AU - Li Na AU - Han Lu AU - Guo Xin AU - Tao Zhiping AU - Long Jun Y1 - 2020/05/29 PY - 2020 N1 - https://doi.org/10.11648/j.ogce.20200802.13 DO - 10.11648/j.ogce.20200802.13 T2 - International Journal of Oil, Gas and Coal Engineering JF - International Journal of Oil, Gas and Coal Engineering JO - International Journal of Oil, Gas and Coal Engineering SP - 47 EP - 52 PB - Science Publishing Group SN - 2376-7677 UR - https://doi.org/10.11648/j.ogce.20200802.13 AB - 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. VL - 8 IS - 2 ER -