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Aggregation of Model Asphaltene in Heptol Investigated by Molecular Dynamics Studies

机译:分子动力学研究研究了epterol模型沥青质的聚集

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Asphaltene aggregation and consequent precipitation have crucial effects on petroleum processing from clogging pipelines in transporting stage to deactivating catalysts in refinery stage.1,2 In addition, interfacial activities of asphaltenes in crude oil are responsible for the stability of water-in-oil emulsions, one of the most serious problems in petroleum industry.3 Interfacial activities of nanoscale asphaltene aggregates are proposed to be particularly strong under solvent conditions in which the aggregates are still soluble but close to precipitation.4 Usually, whether asphaltene precipitation can occur is determined by their extent of aggregation in bulk solutions.1 Therefore, in order to gain insight into phenomena related to asphaltene precipitation, it is of great importance to first understand the aggregation activities of asphaltenes under different solvent conditions. A series of molecular dynamics (MD) simulations were performed in this work to provide an extensive study on asphaltene aggregation in heptol (mixture of n-heptane and toluene).
机译:沥青质聚集和随后的沉淀对石油加工的对石油加工的关键影响在炼油厂中的炼油期催化剂中堵塞催化剂.1,2此外,原油中沥青质的界面活性负责水 - 油乳液的稳定性,石油工业中最严重的问题之一.3纳米级沥青质聚集体的界面活性在溶剂条件下,含有聚集体仍然可溶但接近沉淀的溶剂条件特别强.4通常,是否可以通过它们确定沥青质沉淀。因此,批量解决方案的聚集程度为1,以便深入了解与沥青质沉淀有关的现象,首先了解在不同溶剂条件下沥青质的聚集活性非常重要。在这项工作中进行了一系列分子动力学(MD)模拟,以对七醇(正庚烷和甲苯的混合物)提供广泛的沥青质聚集研究。

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