沥青质、胶质分子结构构型推测分析工具SSxAA  

SSxAA:A Tool for Speculation and Analysis of the Molecular Structure of Asphaltene and Resin

作　　者：姜兆礼 张恒[1] 苑世领[1] JIANG Zhaoli;ZHANG Heng;YUAN Shiling(School of Chemistry and Chemical Engineer,Shandong University,Ji′nan 250100,China)

机构地区：[1]山东大学化学与化工学院,山东济南250100

出　　处：《石油学报（石油加工）》2024年第4期1098-1107,共10页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：山东省自然科学基金项目(ZR2021MB040)资助。

摘　　要：对稠油沥青质、胶质化学结构的预测和分析有助于石油的炼制和加工。笔者通过Microsoft Visual Studio 2022软件开发的沥青质推测结构工具(SSxAA,Structure speculation and analysis of asphaltenes)是一套可以自动预测稠油沥青质、胶质分子构型的软件。SSxAA借助已有的Brown-Ladner方法,通过软件中设定的结构参数计算、分子构型生成以及合适构型筛选3部分,可以实现仅需输入实验数据便可得到与实验数据相符的稠油沥青质、胶质分子结构构型,再通过分子动力学模拟计算对筛选的结果进行分析,可获得最佳的分子结构。SSxAA已应用于稠油沥青质和胶质平均分子构型的推测,并有望通过后续的更新应用到其他合适的结构分析中。The prediction and analysis for the chemical structure of asphaltene and resin are helpful to the petroleum refining and processing.As the speculation tool of asphaltene structure(SSxAA,Structure speculation and analysis of asphaltenes)was developed using Microsoft Visual Studio 2022.It is a set of software that can automatically predict the molecular configuration of asphaltene and resin in heavy oil.Based on the existing Brown-Ladner method,by use of the structure parameter calculation module,molecular configuration generation module,and appropriate configuration screening module set in the software,SSxAA can achieve the molecular structure configuration of heavy oil asphaltene and resin consistent with the experimental data only by inputting the experimental data.The best predicted molecular structure can be obtained by analyzing the screening results through molecular dynamics simulation.SSxAA has been applied to predict the average molecular configuration of heavy oil asphaltene and resin,and is expected to be applied to other structural analyses through subsequent updates.

关 键 词：稠油 沥青质推测结构工具(SSxAA) 沥青质 程序开发 分子结构 分子模拟 

分 类 号：O641[理学—物理化学]