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The Second China Energy Scientist Forum (CESF 2010 E-BOOK)

Xuzhou,China,10.18-10.19，2010

ISBN: 978-1-935068-37-2 Scientific Research Publishing, USA

E-Book 2244pp Pub. Date: October 2010

Category: Medicine & Healthcare

Price: $360

Title: Coarse Grained Model for Alkanes in Petroleum
Source: The Second China Energy Scientist Forum (CESF 2010 E-BOOK) (pp 1845-1851)
Author(s): Hongyu Zhang, State Key Laboratory of Heavy Oil, School of Chemistry & Chemical Engineering, China University of Petroleum (East China),Qingdao 266555
Guoqiang Tao, State Key Laboratory of Heavy Oil, School of Chemistry & Chemical Engineering, China University of Petroleum (East China),Qingdao 266555
Yanyan Wang, State Key Laboratory of Heavy Oil, School of Chemistry & Chemical Engineering, China University of Petroleum (East China),Qingdao 266555
Bin Gui, State Key Laboratory of Heavy Oil, School of Chemistry & Chemical Engineering, China University of Petroleum (East China),Qingdao 266555
Changlong Yin, School of Chemistry & Chemical Engineering, China University of Petroleum (East China), Key laboratory of Catalysis, CNPC,Qingdao 266555
Yongming Chai, School of Chemistry & Chemical Engineering, China University of Petroleum (East China), Key laboratory of Catalysis, CNPC,Qingdao 266555
Abstract: The general coarse grained (CG) model for alkanes in petroleum was described in this paper. According to the structure of alkanes in petroleum, seven coarse grained beads were mapped. Almost all of the coarse grained alkane molecules that are existed in petroleum can be derived from the combination of these beads. Density Functional Theory (DFT) was employed to optimize the molecular structure corresponding to the single coarse grained bead. The non-bonded Lennard-Jones potential parameters were calculated by modified Flory-Huggins method. And the bonded potential parameters were obtained by all atom molecular dynamics (AA-MD) simulation. The CUP 1.0 Coarse Grained Molecular Mechanism/Molecular Dynamics (CUP 1.0 CG-MM/MD) force field was established on the basis of those parameters. Density of thirty seven alkanes from C3 to C40 in petroleum was computed through coarse grained molecular dynamics in NPT ensemble. The CG-MD simulation results demonstrated that none of the simulating error was beyond 1.0 % than that of experimental data, which is more accurate than that calculated by MARTINI force field which is specific for biomolecular molecules in water.
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