The following information was submitted:
Transactions: WSEAS TRANSACTIONS ON COMPUTERS
Transactions ID Number: 89-348
Full Name: Francesco Frigerio
Position: Doctor (Researcher)
Age: ON
Sex: Male
Address: via Maritano, 26 - San Donato Milanese
Country: ITALY
Tel: +39-0252056443
Tel prefix:
Fax: +39-0252036347
E-mail address: francesco.frigerio@eni.it
Other E-mails: francesco.frigerio@eni.com
Title of the Paper: Computer Modeling and Simulation of the Nanoaggregation and Solubility of Crude Oil Asphaltenes
Authors as they appear in the Paper: Francesco Frigerio
Email addresses of all the authors: francesco.frigerio@eni.it
Number of paper pages: 10
Abstract: The methodology of classical molecular dynamics provides useful tools for the simulation of the solution behaviour of asphaltenes. The aggregation and the solubility properties of this class of molecules are studied at a full atomistic level. Average three-dimensional asphaltene models are built on the basis of experimental data, collected from a series of crude oil samples. The simulation of two such asphaltene models in four different solvents puts into evidence the formation of oligomeric clusters. Their analysis gives clues to the initial stages of asphaltene aggregation at the nanometer scale. The Hildebrand solubility parameter is calculated for the whole collection of asphaltene models. This is a practical example of obtaining useful physicochemical properties from molecular simulations applied to average asphaltene structures.
Keywords: Simulation, Model building, Molecular dynamics, Asphaltene, Oil, Aggregation, Solubility, Hildebrand
EXTENSION of the file: .pdf
Special (Invited) Session: Nanoaggregation and Solubility of Crude Oil Asphaltenes from Molecular Dynamics Simulations
Organizer of the Session: 697-259
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IP ADDRESS: 151.96.3.241
