Paper Information

Journal:   IRANIAN JOURNAL OF CHEMICAL ENGINEERING   SUMMER 2011 , Volume 8 , Number 3; Page(s) 3 To 15.
 
Paper: 

MOLECULAR SIMULATION OF ASPHALTENE AGGREGATION IN CRUDE OIL BY MONTE CARLO METHOD

 
 
Author(s):  FARAJI M., SOLAIMANY NAZAR A.R.*
 
* DEPARTMENT OF CHEMICAL ENGINEERING, UNIVERSITY OF ISFAHAN, ISFAHAN, IRAN
 
Abstract: 

Monte Carlo simulation is adopted to study the aggregation of asphaltene phenomenon in crude oil. Simulation is accomplished by applying two different potential functions to allow for asphaltene-asphaltene, asphaltene-resin and resin-resin interactions to take place. Asphaltene molecule is considered as a flat molecule, consisting of seven spheres. Resin molecule is considered to be a single sphere and the other hydrocarbons molecules contained in crude oil are modeled as a continuum media. The effect of media on intermolecular interactions is described by definition of a parameter that is composed of two dielectric and Hamaker constants. The effects of asphaltene concentration, temperature and solvent type on the aggregation of asphaltene molecules are investigated by applying both of the potential functions. The predicted results are compared.

 
Keyword(s): ASPHALTENE, MONTE CARLO, SIMULATION, INTERMOLECULAR INTERACTION, AGGREGATION
 
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