加氢焦化甲苯精制与分子模拟对气液相平衡的研究-化学工程专业论文.docxVIP

摘 要 本文首先用普通精馏的方法对加氢焦化粗甲苯进行了精制。精制过程采用双 塔连续精馏的实验流程，通过 Aspen Plus 模拟软件，运用 NRTL 的热力学方法对 流程进行了模拟并对操作参数进行了优化，从而得到最佳模拟条件。之后依据此 最优条件，运用实验室小型精馏装置进行了精馏实验。实验结果与模拟结果吻合 良好，且最终得到了纯度较高的甲苯产品。 本文之后参照加氢焦化甲苯原料中所含物质，尝试采用分子模拟的方法对以 一些烷烃及芳香烃所组成的一元物系与二元物系的气液相平衡关系进行了模拟 预测，研究过程中均采用 Gibbs 系综下的 Monte Carlo 分子模拟方法，模拟中使 用 MCCCS Towhee 分子模拟软件，选用了 TraPPE-UA 力场。纯组分的模拟采用 NVT-Gibbs 系综，通过模拟各物质的正色密度并估算其临界点来表征其平衡关 系。在此基础之上，模拟了由烷烃-烷烃、芳香烃-芳香烃、烷烃-芳香烃构成的二 元体系的气液平衡关系。二元物系的模拟采用 NpT-Gibbs 系综，通过模拟其 P-x-y 或 T-x-y 平衡关系来表征物系的气液平衡关系。通过将纯组分与二元组分的模拟 结果与相应文献值进行比较，验证了本文中所选力场及模拟手段的模拟效果。 对于纯组分及二元组分的模拟均取得了良好的效果，从正色密度图与平衡组 成相图中观察，虽然在一些组中模拟数据与文献数据存在一定偏差，但总体而言， 模拟值与文献值吻合较为良好，证明了本文模拟中所采用的力场与具体模拟方法 的准确性与可靠性。 关键词： 加氢焦化甲苯 连续精馏 分子模拟 气液平衡 Monte Carlo ABSTRACT First in this paper is the purification of hydrogenated coking toluene by normal distillation. A two-column continuous distillation flowsheet was adopted. The process was simulated through Aspen Plus software by NRTL thermodynamic method to optimize the operational parameters and get the best ones. Then a small-style experiment was conducted accordingly, of which the outcome matched well with the simulation one, and the high pure toluene product was got finally. Then by reference of the components in the hydrogenated coking toluene, molecular simulation was conducted for pure and binary vapor-liquid equilibria of some alkanes and aromatic hydrocarbons. The simulation was conducted under Gibbs ensemble by Monte Carlo methods through MCCCS Towhee software package. The TraPPE-UA force field was used. In the simulation of pure components under NVT-Gibbs ensemble, the orthobaric density was got to represent the pure substance’s equilibrium. Then simulation of binary mixtures was conducted under NpT-Gibbs ensemble to get the P-x-y or T-x-y equilibria data. By comparing the simulation outcome with the literature data, the validation of the method for predicting phase equilibria of pure and binary system can be estimated. Good results was achieved for the pure and binary components s