DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol

Pereira, Igor L. G.; Neto, Abel F. G.; Moraes, Edmilson S.; Sousa, Brunna S. M.; Chen, James; Costa, José F. S.; Neto, A. M. J. C.

doi:10.1007/s00214-018-2319-8

Cited by 3 publications

(3 citation statements)

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“…The investigation focused on the gas phase of propanol and its isomers, considering their ash points, which determine the lowest temperature at which the fuels release enough steam to form a ammable mixture with an external heat source [110][111]. The enthalpy differentials of these gases were extracted to obtain the heat capacity at constant pressure (Cp), and the results were compared with experimental data from the NIST database [112].…”

Section: Methodsmentioning

confidence: 99%

“…In-depth analysis of the enthalpy revealed prolonged delay times, indicating more energetic and e cient combustion for mixtures of propanol's (Propan-1-ol and Propan-2-ol, 2-Methylpropan-1-ol, and 2-Methylpropan-2-ol) in oxygen diluted with gasoline, diesel, and kerosene in the gas phase [111]. Different percentages of propanol and its isomers in the fuel concentrations (10%, 20%, and 30%) were proposed, and their equivalence was evaluated by comparing computational modeling data (IsP30GS, IsP30D, IsP30Q) with experimental values [111].…”

Section: Methodsmentioning

confidence: 99%

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Thermodynamic properties of propanol using DFT in the gas phase

Lopes,

Arouche,

Reis

et al. 2023

Preprint

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This study aims to assess the impact of thermodynamic properties of propanols (propan-1-ol, propan-2-ol) and their isomers (2-methylpropan-1-ol and 2-methylpropan-2-ol) on fuel mixtures with gasoline, diesel, and kerosene. The evaluation is conducted using the Functional Density Theory, which determines various thermodynamic properties like specific molar heat at constant pressure, entropy, Gibbs free energy, and variation of formation enthalpy for calculating the heat of combustion. The simulation is performed using the functional hybrid B3LYP structures with bases 6–311 + + g (d, p) and 6-31g (d) through the software Gaussian 09W and the semi-empirical method PM3. Notably, 2-methylpropan-1-ol and 2-methylpropan-2-ol show higher energy gains, generating 13.38 KJ/g and 13.88 KJ/g more energy per unit mass compared to ethanol (22.73 KJ/g) and methanol (12.70 KJ/g), respectively. As the fraction of propanols increases by 10%, propan-1-ol with 33.49 KJ/g and propan-2-ol with 33.53 KJ/g exhibit the highest energy losses when compared to gasoline, which recorded 13.81 KJ/g and 13.77 KJ/g, respectively, under similar pressure and temperature conditions. The combustion of propan-1-ol shows the lowest values in all scenarios, particularly with diesel fuel at 11.31 KJ/g and kerosene at 12.71 KJ/g. Additionally, the study highlights the potential of these propanol-based mixtures as viable alternatives in the combustion phase, offering potential benefits in terms of energy efficiency and reduced emissions.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Thermodynamic properties of propanol using DFT in the gas phase

Lopes,

Arouche,

Reis

et al. 2023

Preprint

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“…Gasoline additives that increase octane number are also considered as antiknock additives because their major role is to increase the fuel's antiknock capability. Gasoline antiknock additives mainly include ethers (methyl tert-butyl ether, tert-amyl methyl ether, diisopropyl ether, and ethyl tert-butyl ether) (Arteconi et al, 2011;Magnusson and Nilsson, 2011;Yee et al, 2013;Dalli et al, 2014;Elfasakhany, 2015;Dhamodaran et al, 2016;Pereira et al, 2018;Sassykova et al, 2018), alcohols (methanol and ethanol) (Costa and Sodré, 2010;Çelik et al, 2011;Yang et al, 2012;Zhen et al, 2013;Gong et al, 2016;Iodice et al, 2017;Wang et al, 2019), esters (dimethyl carbonate and dimethyl malonate) (Wen et al, 2010;Schifter et al, 2016;Abdalla and Liu, 2018), organometallic compounds, and so on. Tetraethyl lead was a common and effective means to improve the antiknock capability of gasoline.…”

Section: Introductionmentioning

confidence: 99%

Effects of Different Gasoline Additives on Fuel Consumption and Emissions in a Vehicle Equipped With the GDI Engine

et al. 2022

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Fuel additives are considered to be a cost-effective and simple approach to improve combustion and reduce the harmful emissions of internal combustion engines. In addition to the use of conventional fuel additives, some unconventional fuel additives also have potential to improve fuel properties. Exploring the effects of different unconventional additives can provide a valuable reference to improve vehicle performance by fuel optimization. In this study, five unconventional gasoline additives (i.e., isopropyl ether, aniline, diethylamine, dimethyl malonate and p-tert-butylphenol) were blended with the baseline gasoline (G92). The five blended fuels are referred to as G92-1, G92-2, G92-3, G92-4, and G92-5, respectively. Fuels with different additives were tested on a compact passenger vehicle with a 1.4-L gasoline direct injection engine to assess the effects of these additives on performance and emission characteristics, and G92 gasoline was compared as a baseline. The new European drive cycle (NEDC), which is representative for passenger car and light duty vehicles, was chosen in the tests. The experimental results show little or slight improvement in fuel consumption for fuels blended with additives. With respect to gaseous emissions, the vehicle obtains the lowest and highest NOx emissions by fueling G92-5 (blended with p-tert-butylphenol) and G92-3 (blended with diethylamine), respectively; the lowest and highest CO emission is acquired using G92-2 (blended with aniline) and G92-4 (blended with dimethyl malonate), respectively; the vehicle reaches the lowest and highest THC emissions when fueling G92-3 (blended with diethylamine) and G92-4 (blended with dimethyl malonate), respectively; and the lowest and highest CO2 emission using G92-3 (blended with diethylamine) and G92-2 (blended with aniline), respectively. Compared with the baseline gasoline fuel, all of the fuels with additives show improved engine-out PM emissions. Furthermore, all five additives can improve the acceleration performance slightly. In brief, diethylamine is potential gasoline additive to reduce carbon emissions, improve fuel consumption, and enhance performance.

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