Investigation of adsorption behaviors of paraffin waxes on iron, iron oxide, and iron Ⅲ oxide pipeline's internal surfaces using adsorption locator model
作者机构：College of Pipelines and Civil EngineeringChina University of Petroleum(East China)Qingdao266580China
出 版 物：《Petroleum Research》 (石油研究（英文）)
年 卷 期：2022年第7卷第3期
页 面：384-393页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
主 题：Molecular dynamics Adsorption energy Adsorption locator model Energy distribution Adsorption density field Paraffin wax
摘 要：Wax deposition in pipelines leads to pressure drop,reduced effective cross-sectional area,and *** mathematical models and experimental loops were used to model wax precipitation on pipeline surfaces,its prediction at molecular levels is not fully *** dynamics is another powerful approach that can predict wax precipitation at the molecular *** paper uses molecular dynamics simulations with the adsorption locator model found in Material Studio Software to investigate the adsorption behaviors of Icosane-C20H42,Docosane-C22H46,and Tetracosane-C24H50 paraffin waxes on the Fe,FeO,and Fe2O3 pipeline internal *** is performed by varying temperature values and validated with experimental *** was found that as the temperature altered,the adsorption energies,probability energy distribution and adsorption density field on the surfaces also changed;on the other hand,the energetic analysis results showed adsorption energies increase with carbon numbers increase due to its larger surface contacting areas and lower aspect ratio,which resulted in stronger interaction with the ***,paraffin waxes showed to adsorb easily on Fe surfaces than oxide *** temperatures below Wax Appearance Temperature(WAT)on both simulations and experiments showed wax *** lower adsorption energy capacity observed on the Fe2O3 pipeline surface confirms it s vitality and suitability for crude oil transportation pipelines surface lining material.
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