Theoretical modeling of molecular interactions of iron with asphaltenes from heavy crude oil

Rosales, Sergio Gómez; Мачин, И.Ф.; Sanchéz, Morella; Rivas, Guaicaipuro; Ruette, Fernando

doi:10.1016/j.molcata.2005.10.027

Cited by 41 publications

(30 citation statements)

References 30 publications

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“…The metallic ion−oil component interactions show the formation of bonds on aromatic rings In addition, the oxygen molecule, which is small in size, has a certain oxidation activity and can be adsorbed on the metalcomponent complex metallic site, weakening or activating the O−O bonds. 61 Then, it is easier for the oxygen to react with the crude oil components. From a macroperspective, this process promotes the oxygen consumption rate and improves the safety of air flooding significantly.…”

Section: Energy and Fuelsmentioning

confidence: 99%

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Catalytic Effect of Transition Metallic Additives on the Light Oil Low-Temperature Oxidation Reaction

Wang

Feng

et al. 2015

Energy Fuels

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Increasing the reaction rate between crude oil and oxygen (oxygen consumption rate) is an effective method for improving the safety of air flooding. The catalytic effect of the transition metallic additives copper chloride, manganese acetate, cobalt chloride, and nickel chloride on the light oil low-temperature oxidation (LTO) was determined through static oxidation experiments. Additionally, the influence of temperature, pressure, and reaction time on the catalytic effect of the additives was investigated. The changes of the oil characteristics due to low-temperature oxidation (LTO) and catalytic low-temperature oxidation (CLTO) were investigated through SARA composition tests, elements analysis, n-alkanes components analysis, and infrared spectrum analysis. In addition, the influence of additives on the kinetic parameters of LTO was also researched. The results showed that the transition metallic additives significantly improved the oxygen consumption rate of light oil LTO, notably the copper chloride. For three oils from different reservoirs, the oxygen consumption rates increased to above 2.2 times the original after the addition of copper chloride at 70°C and 16 MPa. Besides, the synergistic effect between reaction temperature and catalyst was significant in promoting oxygen consumption. When the reaction temperature reached 130°C, the oxygen content after reaction reduced to 2.67% from 9.18% after the addition of copper chloride. The oxygen in air reacted with saturate and aromatics, generating resin and asphaltene. The distribution of n-alkanes was shifted to higher molecular weight components during LTO, and the addition of catalyst could enhance the changing trend. In addition, new oxygen-containing groups were generated during LTO and CLTO. The order of the oxygen partial pressure and the activation energy of LTO were all reduced due to the addition of catalyst. This study can provide guidelines to improve the safety and application of air flooding technology.

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Section: Energy and Fuelsmentioning

confidence: 99%

“…or directly on heteroatoms and the formation of metalcomponent complexes, resulting in a decrease of C−C, C−N, and C−S bond energies 61,62. This suggests the possible promotion of LTO reactions due to the decrease of activation energy caused by metal-component bonding interactions.…”

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confidence: 99%

Catalytic Effect of Transition Metallic Additives on the Light Oil Low-Temperature Oxidation Reaction

Wang

Feng

et al. 2015

Energy Fuels

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“…For example, Rosales reported that strong Fe-asphaltene interactions were formed in the presence of water and electron-donor additives. 22 Based on the calculation, these interactions occurred between Fe and aromatics rings or Fe and heteroatoms (N or S) in asphaltene molecules. As a result, these interactions would decrease bond energies (bond activations) of C-C, C-N, and C-S bonds in asphaltene molecules, giving rise to the activation of these bonds for cracking, HDS and HDN reactions.…”

Section: Introductionmentioning

confidence: 98%

Hematite nanoparticles in aquathermolysis: A desulfurization study of thiophene

Khalil

Lee

Liu

2015

Fuel

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The potential usage of hematite nanoparticles as heterogeneous catalysts in aquathermolysis was investigated in this work. The desulfurization of thiophene was studied to investigate the catalytic activity of hematite in the aquathermolysis of heavy oil. It was found that reaction conditions, e.g., reaction time and temperature, ratio between thiophene and water, hematite nanoparticle size, catalyst concentration, and the presence of hydrogen donors, influenced the ability of hematite nanoparticles to decompose thiophene. Experimental results showed that thiophene conversion was increased with reaction time, temperature and catalyst concentration but decreased with thiophene/water ratio and particle size. Further analysis showed that the activity of the hematite nanocatalyst was also reduced in the presence of hydrogen donors. This is because hydrogen donors occupy the catalyst surface and block the catalytic sites. Furthermore, FTIR and XRD analyses revealed that thiophene underwent oxidative

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“…The structures of asphaltenes are formed by polyaromatic cores attached to aliphatic chains containing heteroatoms, such as nitrogen, oxygen, sulfur, and metals including vanadium, iron, and nickel (Chianelli et al 2007;Mullins et al 2012;Mullins 2011;Mullins 1999, 2000). Asphaltenes also contain polar and nonpolar groups and tend to form i-mer colloids due to their polarizability and self-associative characteristics Bockrath et al 1980;Wargadalam et al 2002;Rosales et al 2006;Acevedo et al 1998;Mousavi-Dehghani et al 2004;Sheu et al 1994). It has been widely documented that the viscosity of heavy oil can dramatically increase due to asphaltene aggregation (Acevedo et al 1998;Mousavi-Dehghani et al 2004;Sheu et al 1994).…”

Section: Introductionmentioning

confidence: 99%

Kinetics and mechanisms of the catalytic thermal cracking of asphaltenes adsorbed on supported nanoparticles

et al. 2016

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The production of heavy and extra-heavy oil is challenging because of the rheological properties that crude oil presents due to its high asphaltene content. The upgrading and recovery processes of these unconventional oils are typically water and energy intensive, which makes such processes costly and environmentally unfriendly. Nanoparticle catalysts could be used to enhance the upgrading and recovery of heavy oil under both in situ and ex situ conditions. In this study, the effect of the Ni-Pd nanocatalysts supported on fumed silica nanoparticles on post-adsorption catalytic thermal cracking of n-C 7 asphaltenes was investigated using a thermogravimetric analyzer coupled with FTIR. The performance of catalytic thermal cracking of n-C 7 asphaltenes in the presence of NiO and PdO supported on fumed silica nanoparticles was better than on the fumed silica support alone. For a fixed amount of adsorbed n-C 7 asphaltenes (0.2 mg/m 2 ), bimetallic nanoparticles showed better catalytic behavior than monometallic nanoparticles, confirming their synergistic effects. The corrected OzawaFlynn-Wall equation (OFW) was used to estimate the effective activation energies of the catalytic process. The mechanism function, kinetic parameters, and transition state thermodynamic functions for the thermal cracking process of n-C 7 asphaltenes in the presence and absence of nanoparticles are investigated.

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Theoretical modeling of molecular interactions of iron with asphaltenes from heavy crude oil

Cited by 41 publications

References 30 publications

Catalytic Effect of Transition Metallic Additives on the Light Oil Low-Temperature Oxidation Reaction

Catalytic Effect of Transition Metallic Additives on the Light Oil Low-Temperature Oxidation Reaction

Hematite nanoparticles in aquathermolysis: A desulfurization study of thiophene

Kinetics and mechanisms of the catalytic thermal cracking of asphaltenes adsorbed on supported nanoparticles

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