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The aggregation and diffusion of asphaltenes studied by GPU-accelerated dissipative particle dynamics
Alternative TitleComput. Phys. Commun.
Wang, Sibo1,2; Xu, Junbo1; Wen, Hao1
2014-12-01
Source PublicationCOMPUTER PHYSICS COMMUNICATIONS
ISSN0010-4655
Volume185Issue:12Pages:3069-3078
AbstractThe heavy crude oil consists of thousands of compounds and much of them have large molecular weights and complex structures. Studying the aggregation and diffusion behavior of asphaltenes can facilitate the understanding of the heavy crude oil. In previous studies, the fused aromatic rings were treated as rigid bodies so that dissipative particle dynamics (DPD) integrated with the quaternion method can be used to study asphaltene systems. In this work, DPD integrated with the quaternion method is implemented on graphics processing units (GPUs). Compared with the serial program, tens of times speedup can be achieved when simulations performed on a single GPU. Using multiple GPUs can provide faster computation speed and more storage space for simulations of significant large systems. By using large systems, simulations of the asphaltene toluene system at extremely dilute concentrations can be performed. The determined diffusion coefficients of asphaltenes are similar to that in experimental studies. At last, the aggregation behavior of asphaltenes in heptane was investigated, and the simulation results agreed with the modified Yen model. Monomers, nanoaggregates and clusters were observed from the simulations at different concentrations. (C) 2014 Elsevier B.V. All rights reserved.; The heavy crude oil consists of thousands of compounds and much of them have large molecular weights and complex structures. Studying the aggregation and diffusion behavior of asphaltenes can facilitate the understanding of the heavy crude oil. In previous studies, the fused aromatic rings were treated as rigid bodies so that dissipative particle dynamics (DPD) integrated with the quaternion method can be used to study asphaltene systems. In this work, DPD integrated with the quaternion method is implemented on graphics processing units (GPUs). Compared with the serial program, tens of times speedup can be achieved when simulations performed on a single GPU. Using multiple GPUs can provide faster computation speed and more storage space for simulations of significant large systems. By using large systems, simulations of the asphaltene toluene system at extremely dilute concentrations can be performed. The determined diffusion coefficients of asphaltenes are similar to that in experimental studies. At last, the aggregation behavior of asphaltenes in heptane was investigated, and the simulation results agreed with the modified Yen model. Monomers, nanoaggregates and clusters were observed from the simulations at different concentrations. (C) 2014 Elsevier B.V. All rights reserved.
KeywordAsphaltenes Aggregation Dpd The Quaternion Method Gpu
SubtypeArticle
WOS HeadingsScience & Technology ; Technology ; Physical Sciences
DOI10.1016/j.cpc.2014.07.017
URL查看原文
Indexed BySCI
Language英语
WOS KeywordCRITICAL NANOAGGREGATE CONCENTRATION ; GRAPHICS PROCESSING UNITS ; MOLECULAR-DYNAMICS ; MESOSCOPIC SIMULATION ; MODEL ; CONDUCTIVITY ; MESOSCALE
WOS Research AreaComputer Science ; Physics
WOS SubjectComputer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS IDWOS:000344824900001
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/11849
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Wang, Sibo,Xu, Junbo,Wen, Hao. The aggregation and diffusion of asphaltenes studied by GPU-accelerated dissipative particle dynamics[J]. COMPUTER PHYSICS COMMUNICATIONS,2014,185(12):3069-3078.
APA Wang, Sibo,Xu, Junbo,&Wen, Hao.(2014).The aggregation and diffusion of asphaltenes studied by GPU-accelerated dissipative particle dynamics.COMPUTER PHYSICS COMMUNICATIONS,185(12),3069-3078.
MLA Wang, Sibo,et al."The aggregation and diffusion of asphaltenes studied by GPU-accelerated dissipative particle dynamics".COMPUTER PHYSICS COMMUNICATIONS 185.12(2014):3069-3078.
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