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Ethanol oxidation with high water content: A reactive molecular dynamics simulation study

Feng, M; Jiang, XZ; Zeng, W; Luo, KH; Hellier, P; (2018) Ethanol oxidation with high water content: A reactive molecular dynamics simulation study. Fuel , 235 pp. 515-521. 10.1016/j.fuel.2018.08.040. Green open access

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Abstract

Ethanol is a potential alternative to conventional fossil fuels. However, the required dewatering process to produce anhydrous ethanol is extremely energy-intensive and expensive. A promising solution is the direct use of hydrous ethanol for combustion applications, which can dramatically reduce the production cost. Many researchers have undertaken experiments demonstrating the feasibility and advantages of burning hydrous ethanol solely as a fuel. In this study, molecular dynamics (MD) simulation with the reactive force field (ReaxFF) is employed to investigate the fundamental reaction mechanisms of hydrous ethanol oxidation in comparison with the ethanol oxidation under fuel-air condition in order to understand the effects of water addition on ethanol oxidation. The results show that the reaction rate of ethanol oxidation is faster in water than in nitrogen environment and the presence of water advances the ionisation process and accelerates the radical production rate thereby enhancing the oxidation reaction. Additionally, it is suggested that the water content plays a vital role in reactions at low temperatures but that effect can be ignored at high temperatures. The detailed reaction pathways and time evolution of relevant key species indicate that H2O promotes many reactions involving OH generation and these OH radicals also facilitate its reactions with C1& C2intermediates as well as the dehydrogenation of C1& C2intermediates. Similarly, CO production is reduced in hydrous ethanol oxidation as a result of CO reaction with OH converting the CO to CO2ultimately. Therefore, it is the addition of water that promotes the OH production due to the chemical effect of H2O leading to the enhancement of ethanol oxidation and reduction of CO production. In summary, this research provides the scientific base for the direct use of hydrous ethanol as a fuel for combustion systems with a low cost.

Type: Article
Title: Ethanol oxidation with high water content: A reactive molecular dynamics simulation study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.fuel.2018.08.040
Publisher version: https://doi.org/10.1016/j.fuel.2018.08.040
Language: English
Additional information: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
Keywords: Ethanol oxidation, Water, Molecular dynamics simulation, Reactive force field
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering
URI: http://discovery.ucl.ac.uk/id/eprint/10054795
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