The Study of Molecular Modeling for Heavy Oil Thermal Cracking

Abstract

The tighter specifications for refining products have gradually led refineries to focus on the molecular modeling of petroleum processing. In this work, a systematic methodology is presented for the molecular modeling of heavy oil thermal cracking (HOTC). This research which is based on a microscopic understanding provides a basis to achieve better design, management, optimization, and control of HOTC. The molecular information of HOTC product streams is represented in the form of a MTHS (molecular type homologous series) matrix. From consideration of the complexity of structural isomers in heavy petroleum fractions, the heavy molecules in a homologous series are grouped to reduce the dimension of the MTHS matrix. Transformation correlations are developed to capture the molecular properties of each homologous series in the MTHS matrix and to interrelate the molecular composition and bulk properties of the product streams. The HOTC process model was built on the basis of the molecular representation provided by the MTHS matrix and the transformation correlations. Two case studies are illustrated for validation of the proposed model and methodology.

An atomistic simulation towards elucidation of operating temperature effect in CO2 swelling of polysulfone polymeric membranes

“…The satisfactory accordance demonstrates that the proposed methodology in present study is of sufficient accuracy to characterize specific interaction between CO2 and functional groups of polymeric chain. This study demonstrates that the findings of atomistic behaviour at a microscopic scale can be extended to extrapolation of material properties applied to new applications and operation windows at a macroscopic level [114][115][116], which emphasizes the importance of molecular modelling in present study.…”

New kinetic model of coal tar hydrogenation process via carbon number component approach

“…Product properties are commonly viewed as important indicators for evaluating coal tar hydrogenation process [18]. Essentially, product properties rely primarily on its molecular compositions and properties, i.e.…”

“…For instance, Peng et al [17] proposed an approach to represent a complex mixture based on a molecular-type homologous series (MTHS) with homologous and carbon number. Subsequently, Yan et al [18] incorporated the matrix into a heavy oil system and built a molecular model for the thermal cracking of heavy oil, which yields good results. In addition, two different algorithms were developed by Hudebine et al [19] to generate a complex mixture of molecules from standardized petroleum analyses: a stochastic reconstruction technique and a reconstruction by information entropy maximization.…”

Estudo do processo de craqueamento termico de frações residuais do petroleo

“…Estes lumps podem ser classificados de acordo com seu ponto de ebulição, solubilidade etc(RADMANESH et al, 2008).O êxito do modelo depende da escolha do número de lumps, logo o maior número de lumps resulta em predições mais exatas(YAN et al, 2007).Com base nas variações das propriedades térmicas (em maior parte o ponto de ebulição) nestes componentes, os modelos cinéticos de lumps têm sido propostos. Os modelos mencionados podem ser categorizados entre (i) modelos de reação paralela (ii) modelos de reação paralelos -consecutivos.…”

“…Os modelos mencionados podem ser categorizados entre (i) modelos de reação paralela (ii) modelos de reação paralelos -consecutivos. As Tabela 3.1 e 3.2 mostram estas categorias respectivamente(KATARIA et al, 2003).A principal diferença entre estes é que o produto formado no modelo paraleloconsecutivo poderia sofrer craqueamento térmico adicional(YAN et al, 2007).…”