بررسی رفتار آسفالتین با ساختار N6 در حلال‌های آروماتیک به‌وسیله شبیه‌سازی دینامیک مولکولی

نوع مقاله: مقاله پژوهشی

نویسنده

دانشکده مهندسی شیمی، دانشگاه تحصیلات تکمیلی صنعتی و فناوری پیشرفته، کرمان، ایران

10.22078/pr.2018.3383.2554

چکیده

مولکول‌های آسفالتین در نفت خام نقش بسیار مهمی در برداشت از مخازن نفتی دارند. بنابراین در این مطالعه تجمع و رسوب‌گذاری آسفالتین با ساختار N6 در حلال‌های آروماتیک نظیر سیکلو هگزان، بنزن، تولوئن، کلروبنزن و برموبنزن توسط شبیه‌سازی دینامیکی مولکولی در دما و فشار محیط بررسی شد. خواص فیزیکی مانند دانسیته و پارامتر حلالیت برای آسفالتین و حلال‌های خالص محاسبه و با داده‌های آزمایشگاهی مقایسه شد. همخوانی خوب بین نتایج حاصل از شبیه‌سازی با داده‌های آزمایشگاهی وجود دارد. به‌علاوه رفتار مولکول‌های آسفالتین در حالت خالص و همچنین محلول در حلال‌های آروماتیک مورد بررسی قرار گرفت. نتایج نشان داد که مولکول‌های آسفالتین در حالت خالص به‌واسطه حلقه‌های آروماتیک خود و پیوند پای-پای بین آنها تجمع می‌کنند. نتایج حاصل از شبیه‌سازی نشان داد که کلروبنزن مولکول‌های آسفالتین را بهتر از سایر حلال‌ها در خود حل می‌کند و از تولوئن بهتر است.
 

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Study of Asphaltene Behavior with N6 Structure in Aromatic Solvents by Molecular Dynamics Simulation

نویسنده [English]

  • Mahmoud Rahmati
Department of Chemical Engineering, Graduate University of Advanced Technology, Kerman, Iran
چکیده [English]

The asphaltene molecules play a very important role in the crude oil for the exteraction of oil from oil reservoirs. Therefore, in this study, the aggregation and deposition of asphaltene N6 in aromatic solvents such as cyclohexane, benzene, toluene, chlorobenzene and bromobenzene were investigated by using molecular dynamics simulation at room temperature and pressure. In addition, physical properties such as density and solubility parameter for N6 asphaltene and pure solvents were calculated and compared with experimental data. There is a good agreement between the simulation results and experimental data. In addition, the behavior of asphaltene molecules was studied for pure and soluble in aromatic solvents conditions. The results show that the asphaltene molecules aggregate due to π-π bonds between the aromatic rings in the structure of them. Finally, the simulation results indicate that the asphaltene molecules are soluble in chlorobenzene better than other solvents, and also it is better than toluene solvent.
 

کلیدواژه‌ها [English]

  • Asphaltene
  • Aggregation
  • Interaction
  • Aromatic Solvent
  • Molecular Dynamics Simulation

 

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