Monte Carlo模拟预测汽油组分与聚酰亚胺相容性  

PREDICTION OF MISCIBILITY OF POLYIMIDES AND GASOLINE COMPONENTS BY MONTE CARLO SIMULATION

作　　者：卢福伟[1,2] 吕宏凌[1] 孔瑛[1] 马诚[1] 张宏玉[1] 杨金荣[1] 

机构地区：[1]中国石油大学(华东),重质油国家重点实验室,青岛266555 [2]中国石油集团,渤海钻探工程有限公司,天津300457

出　　处：《高分子学报》2012年第4期374-378,共5页Acta Polymerica Sinica

基　　金：国家自然科学基金(51173203);教育部新世纪优秀人才培育计划(项目号NCET-06-0605),教育部创新团队“重质油高效转化的绿色化学与工程”,教育部高等学校博士学科点专项科研基金(基金号20090133120008);山东省自然科学基金(基金号ZR2009BQ011);中空纤维膜材料与膜过程省部共建国家重点实验室培育基地开放基金(基金号201042)资助项目

摘　　要：利用Monte Carlo模拟研究了不同结构的聚酰亚胺与典型汽油组分的相容性.结果表明,3,3',4,4'-二苯甲酮四羧酸二酐-2,4,6-三甲基对苯二胺(BTDA-3MPDA)与典型汽油组分的相容性较高,且对噻吩的选择性高于其他结构的聚酰亚胺.在300～500 K温度范围内,BTDA-3MPDA与五种典型汽油组分混合能均随着温度的升高而降低,但对噻吩的选择性下降.在350 K时,BTDA-3MPDA与噻吩的混合自由能低于其他烃类,因而可以选择性吸附汽油中噻吩,用于汽油脱硫过程.The miscibility behavior of polyimides （PI） of different structures and five gasoline components was studied by using Monte Carlo simulation method. The results indicated that the miscibility of 3,3′,4,4′- benzophenonetetracarboxylic dianhydride-2,4,6-trimethyl-p-phenylenediamine （ BTDA-3 MPDA ） and gasoline components was prior,and its selectivity of thiophene was better than that of the other PIs. In the temperature of range 300 -500 K, the mixed energy between BTDA-3MPDA and gasoline components decreased with increase of temperature. However, the selectivity of thiophene decreased with the increasing temperature. The temperature of 350 K was selected for the further study of the miscibility of BTDA-3MPDA and gasoline components,while the mole free energy between BTDA-3MPDA and thiophene was much smaller than that for the other gasoline components. Thus, BTDA-3MPDA could be played as a selective material for gasoline desulfurization.

关 键 词：聚酰亚胺 汽油脱硫 Monte Carlo模拟 溶解性 

分 类 号：TE624.55[石油与天然气工程—油气加工工程]