摘要：In this paper, we present a mesoscale simulation method for heavy petroleum combing structural unit (SU) and dissipative particle dynamics (DPD). We proposed 16 basic SUs, which represent the basic structural fragments for heavy petroleum molecules. The SUs were then used as beads in DPD simulation. The process for bead partition and DPD parameter calculation were described. The presented method links the molecular compositional modeling with mesoscale modeling via a chemical-defined mapping process. The equilibrium state of aromatic hydrocarbons with different ring numbers was simulated by the SU-DPD method, proving that the self-assembly behavior of polycyclic aromatic hydrocarbon systems can be properly revealed. On this basis, we built the SU-DPD model for heavy petroleum in terms of averaged four-components molecules. Various heavy petroleum systems were simulated at a coarse-grained level, including pure asphaltene system, asphaltene-toluene system, heavy petroleum system, and heavy petroleum-water system. The simulation results were consistent with the Yen-Mullins model and experimental results.

关键字：OIL-WATER INTERFACE EMULSION STABILITY INFLUENCE CRUDE-OIL MOLECULAR-DYNAMICS ADSORPTION-KINETICS ASPHALTENES AGGREGATION FRACTIONS NANOAGGREGATION MODEL

ISSN号：0887-0624

卷、期、页：卷: 33 期: 2 页: 1049-1060

发表日期：2019-02-01

影响因子：3.091000

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,ESI（基本科学指标数据库）,SCIE（科学引文索引网络版）

发表期刊名称：Energy and Fuels

通讯作者：关冬,封松

第一作者：张霖宙,史权,赵锁奇,徐春明

论文类型：期刊论文

论文概要：关冬,封松,张霖宙,史权,赵锁奇,徐春明，Mesoscale Simulation for Heavy Petroleum System Using Structural Unit and Dissipative Particle Dynamics (SU-DPD) Frameworks，Energy and Fuels，2019，卷: 33 期: 2 页: 1049-1060

论文题目：Mesoscale Simulation for Heavy Petroleum System Using Structural Unit and Dissipative Particle Dynamics (SU-DPD) Frameworks