【摘要】 以3-甲基噻吩(3MT)和异丁烯(IB)作为汽油中噻吩类硫化物和烯烃的模型化合物,正庚烷模拟汽油组分,以3MT与IB的烷基化反应作为探针反应,利用化学计量系数法确立了该反应物系的独立反应数,应用基团贡献法估算各物质的基础物性数据,采用UNIQUAC方程计算不同温度下各独立反应的反应热和Gibbs自由能变;采用AspenPlus化工流程模拟软件,考察了温度、压力和原料组成对正庚烷-3MT-IB模型汽油中3MT转化率、烯烃聚合物含量及烷基化产物分布的影响。热力学分析结果表明,3MT在一定温度、压力和初始原料组成范围内均可达到较高的转化率。在3MT的初始质量分数为1.0%(以原料的总质量计)、2MPa、273～453K的条件下,3MT转化率均高于99%。高温、低压和高硫化物含量则能抑制IB聚合副反应的发生。更多还原

【Abstract】 The alkylation of 3-methylthiophene(3MT)with isobutene(IB)was selected as a model reaction.The number of independent reactions was determined by chemical stoichiometric matrix.All basic property data of alkylated products was estimated by the group contribution method.The heat of reaction and Gibbs free energy for each independent reaction at different temperatures were calculated by UNIQUAC equation.The effects of temperature,pressure and feed composition on conversion of 3MT,formation amount of IB dimer and distribution of alkylation products were analyzed by Aspen Plus software simulation.The thermodynamics analysis results revealed that conversion of 3MT can reach a high level at the certain range of temperature,pressure and feed composition.Under conditions of initial mass fraction of 3MT 1.0%(based on feed total mass),2 MPa,and 273-453 K,conversion of 3MT was above 99%.High temperature,low pressure and high 3MT concentration can inhibit IB dipolymerization.更多还原