Structure and Reactivity of Petroleum-Derived Asphaltene

Artok, Levent; Su, Yan; Hirose, Yoshiaki; Hosokawa, Masahiro; Murata, Satoru; Nomura, Masakatsu

doi:10.1021/ef980216a

Cited by 198 publications

(162 citation statements)

References 37 publications

Supporting

Mentioning

156

Contrasting

Unclassified

Order By: Relevance

“…We chose two model asphaltene molecules from the literature 31,32 to represent an asphaltene component, 1,7-dimethylnaphthalene to represent resin ͑naphthene aromatic͒, and n-C 22 to represent a saturate component. In follow-up work, 33 we have considered a more sophisticated system that includes both types of resins.…”

Section: A Ternary Asphalt Systemsmentioning

confidence: 99%

“…Overall composition was chosen to resemble the total C/H ratio reported for a real asphalt. 34,35 In the asphaltene1-based system, we used 5 of a model asphaltene molecule suggested by Artok et al, 31 27 1,7-dimethylnaphthalene, and 41 n-C 22 molecules; in the asphaltene2-based system, we used 5 of a model asphaltene molecule suggested by Groenzin and Mullins, 32 35 1,7-dimethylnaphthalene, and 45 n-C 22 molecules.…”

Section: A Ternary Asphalt Systemsmentioning

confidence: 99%

See 1 more Smart Citation

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation

Zhang

Greenfield

2007

The Journal of Chemical Physics

185

131

View full text Add to dashboard Cite

Molecular dynamics simulation was used to calculate rotational relaxation time, diffusion coefficient, and zero-shear viscosity for a pure aromatic compound ͑naphthalene͒ and for aromatic and aliphatic components in model asphalt systems over a temperature range of 298-443 K. The model asphalt systems were chosen previously to represent real asphalt. Green-Kubo and Einstein methods were used to estimate viscosity at high temperature ͑443.15 K͒. Rotational relaxation times were calculated by nonlinear regression of orientation correlation functions to a modified Kohlrausch-Williams-Watts function. The Vogel-Fulcher-Tammann equation was used to analyze the temperature dependences of relaxation time, viscosity, and diffusion coefficient. The temperature dependences of viscosity and relaxation time were related using the Debye-Stokes-Einstein equation, enabling viscosity at low temperatures of two model asphalt systems to be estimated from high temperature ͑443.15 K͒ viscosity and temperature-dependent relaxation time results. Semiquantitative accuracy of such an equivalent temperature dependence was found for naphthalene. Diffusion coefficient showed a much smaller temperature dependence for all components in the model asphalt systems. Dimethylnaphthalene diffused the fastest while asphaltene molecules diffused the slowest. Neat naphthalene diffused faster than any component in model asphalts.

show abstract

Section: A Ternary Asphalt Systemsmentioning

confidence: 99%

Section: A Ternary Asphalt Systemsmentioning

confidence: 99%

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation

Zhang

Greenfield

2007

The Journal of Chemical Physics

185

131

View full text Add to dashboard Cite

show abstract

“…Over time, these methods have been improved by adding additional analytical techniques, such as 13 C NMR (Ali et al, 1990(Ali et al, , 2006Altgelt and Boduszynski, 1994;Cantor, 1978;Dickinson, 1980;Knight, 1967;Petrakis and Allen, 1987;Sato, 1997;Sato et al, 1998;Suzuki et al, 1982;Takegami et al, 1980), Size Exclusion Chromatography (SEC) (Al-Zaid et al, 1998;Gauthier et al, 2008), infrared spectroscopy (Montgomery and Boyd, 1959;Qian et al, 1984), functional groups analysis (Faulon, 1994) or pyrolysis analysis (Artok et al, 1999;Faulon et al, 1990;Kowalewski et al, 1996), which allows for more molecular input for the mixture and reduces the number of assumptions.…”

Section: Approach By Model Moleculementioning

confidence: 99%

A Review of Kinetic Modeling Methodologies for Complex Processes

Oliveira

Hudebine

Denis

et al. 2016

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

125

113

View full text Add to dashboard Cite

-In this paper, kinetic modeling techniques for complex chemical processes are reviewed. After a brief historical overview of chemical kinetics, an overview is given of the theoretical background of kinetic modeling of elementary steps and of multistep reactions. Classic lumping techniques are introduced and analyzed. Two examples of lumped kinetic models (atmospheric gasoil hydrotreating and residue hydroprocessing) developed at IFP Energies nouvelles (IFPEN) are presented. The largest part of this review describes advanced kinetic modeling strategies, in which the molecular detail is retained, i.e. the reactions are represented between molecules or even subdivided into elementary steps. To be able to retain this molecular level throughout the kinetic model and the reactor simulations, several hurdles have to be cleared first: (i) the feedstock needs to be described in terms of molecules, (ii) large reaction networks need to be automatically generated, and (iii) a large number of rate equations with their rate parameters need to be derived. For these three obstacles, molecular reconstruction techniques, deterministic or stochastic network generation programs, and single-event micro-kinetics and/or linear free energy relationships have been applied at IFPEN, as illustrated by several examples of kinetic models for industrial refining processes.Résumé -Une revue de méthodes de modélisation cinétique pour des procédés complexesDans cet article, les techniques de modélisation cinétique des processus chimiques complexes sont examinées. Après un bref aperçu historique de la cinétique chimique, un aperçu des bases théoriques de la modélisation cinétique d'étapes élémentaires et de réactions globales est présenté. Les techniques classiques de regroupement (lumping) sont ensuite présentées et analysées. Deux exemples de modèles cinétiques regroupés (pour l'hydrotraitement de gazole atmosphérique et pour l'hydrotraitement de résidus) développés à IFP Energies nouvelles (IFPEN) sont présentés. La plus grande partie de cette revue décrit des stratégies avancées de modélisation cinétique, dans lesquelles le détail moléculaire est retenu : les réactions entre les molécules sont représentées ou même subdivisées en étapes élémentaires. Pour être en mesure de conserver ce niveau moléculaire à la fois dans le modèle cinétique et dans les simulations de réacteurs, plusieurs obstacles doivent d'abord être éliminés : (i) la charge doit être décrite en termes de molécules, (ii) les grands réseaux réactionnels doivent être générés automatiquement et (iii) un grand nombre d'équations de vitesse avec leurs paramètres de vitesse doit être dérivé. Pour ces trois obstacles, des techniques de reconstruction moléculaire, des programmes de génération de réseaux déterministes ou stochastiques, et des modèles microcinétiques basés sur des événements constitutifs (single events) et/ou des

show abstract

“…2,5,11 O acoplamento da cromatografia gasosa com espectrometria de massas (GC/MS) permite a identificação e a quantificação destes compostos, através da combinação dos tempos de retenção e espectros de massas. 2,5,10,15,23,34,[129][130] Vários autores têm utilizado essa ferramenta analítica (GC) para analisar os ácidos naftênicos. 2,5,10,12,15,23,33,[126][127][128][129][130][131][132] Aplicando a GC em amostras de óleos biodegradados e não biodegradados do Mar do Norte, Jones e colaboradores 23 encontraram os ácidos n-parafínicos com 16 e 18 átomos de carbono na molécula nos óleos não biodegradados e não os encontraram nos óleos biodegradados.…”

Section: Figura 3 Reações Envolvidas No Processo De Adsorção/dessorçunclassified

Ácidos naftênicos no petróleo

Gruber¹,

Damasceno²,

Caramão³

et al. 2012

Quím. Nova

View full text Add to dashboard Cite

Recebido em 22/7/11; aceito em 5/2/12; publicado na web em 15/5/12 NAPHTHENIC ACIDS IN PETROLEUM. Brazilian petroleum is known by its high acidity due to the presence of acidic constituents, especially naphthenic acids (NA). The total characterization of the NA in petrochemical samples has been receiving special attention in research and comprises an analytical challenge, mainly due to the complexity of their mixtures. Gas chromatography with mass detector (GC/MS) is the technique of analysis more used, but recently comprehensive two-dimensional gas chromatography (GC × GC) has been used, due to its high resolution, peak capacity and sensitivity. The goal of this article is to discuss the techniques for sample preparation and analysis of NA in petroleum.Keywords: petrochemicals samples; naphthenic acids; characterization of the NA. INTRODUÇÃONos últimos anos grande parte das reservas de petróleo descobertas em território brasileiro consiste de óleo pesado de baixo grau API (<20º), alta viscosidade e elevada acidez total. 1 A Empresa de Petróleo Brasileiro S/A, PETROBRAS, visando viabilizar a comercialização do petróleo vem investindo em programas de pesquisa e desenvolvimento, tais como, PRAVAP (Programa de Recuperação Avançada de Petróleo), PROTER (Programa de Tecnologias Estratégicas de Refino) e PROPES (Programa Tecnológico de Óleos Pesados).As fontes de óleo cru na América do Sul, incluindo o petróleo brasileiro, estão entre as mais ácidas do mundo.2,3 Tal acidez é responsabilizada por muitas dificuldades na utilização desta matéria-prima nas refinarias e no aproveitamento de seus resíduos.Os ácidos naftênicos (AN) são encontrados, predominantemente, em óleos imaturos, biodegradados, em óleos pesados e águas residuá-rias geradas no processo de extração do betume.4,5 Sua importância é salientada em geoquímica, aplicações comerciais, aspectos ambientais e corrosão. [2][3][4][5][6] O termo naftênico, correspondente a compostos cíclicos saturados, é usado para todos os tipos de ácidos encontrados em petróleos, mesmo os saturados lineares e os ramificados. 2,5,7 Os ácidos carboxílicos presentes no petróleo representam um grande problema para o refino e craqueamento do mesmo, devido ao seu efeito corrosivo em linhas de transferência de massa e calor, nas seções de entrada e refluxo de colunas (à pressão atmosférica e a vácuo) e nos condensadores das unidades de destilação das refinarias. 5 De forma geral, determina-se o teor de ácidos através da titulação com KOH, obtendo-se então o índice ou número de acidez naftênica. Este índice pode ser indicativo de atividade corrosiva da amostra, contudo, nada acrescenta quanto à qualidade do petróleo e à natureza dos ácidos presentes. Para caracterizar estes ácidos, é necessário extraí-los e analisá-los de forma individual. 2,5 O petróleo é constituído de uma mistura complexa de hidrocarbonetos com quantidade bastante significativa de isômeros, além destes, apresenta compostos contendo nitrogênio, oxigênio e enxofre, que dificultam as etapas de extração, isolamento e caract...

show abstract

Structure and Reactivity of Petroleum-Derived Asphaltene

Cited by 198 publications

References 37 publications

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation

Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation

A Review of Kinetic Modeling Methodologies for Complex Processes

Ácidos naftênicos no petróleo

Contact Info

Product

Resources

About