Monte Carlo 模拟预测汽油组分与聚酰亚胺相容性

卢福伟; 吕宏凌; 孔瑛; 马诚; 张宏玉; 杨金荣

doi:10.3724/SP.J.1105.2012.11193

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Monte Carlo 模拟预测汽油组分与聚酰亚胺相容性

研究论文 | 更新时间：2021-03-19

- 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
- 高分子学报 2012年第4期页码：374-378
- 作者机构：
  
  中国石油大学华东,重质油国家重点实验室,青岛,266555
- 作者简介：
- 基金信息：
- DOI：10.3724/SP.J.1105.2012.11193
  中图分类号：
- 纸质出版日期：2012-4-20，
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卢福伟, 吕宏凌, 孔瑛, 马诚, 张宏玉, 杨金荣. Monte Carlo 模拟预测汽油组分与聚酰亚胺相容性[J]. 高分子学报, 2012,(4):374-378.

LU Fuwei, LV Hongling, KONG Ying, MA Cheng, ZHANG Hongyu, YANG Jinrong. PREDICTION OF MISCIBILITY OF POLYIMIDES AND GASOLINE COMPONENTS BY MONTE CARLO SIMULATION[J]. Acta Polymerica Sinica, 2012,(4):374-378.
卢福伟, 吕宏凌, 孔瑛, 马诚, 张宏玉, 杨金荣. Monte Carlo 模拟预测汽油组分与聚酰亚胺相容性[J]. 高分子学报, 2012,(4):374-378. DOI： 10.3724/SP.J.1105.2012.11193.

LU Fuwei, LV Hongling, KONG Ying, MA Cheng, ZHANG Hongyu, YANG Jinrong. PREDICTION OF MISCIBILITY OF POLYIMIDES AND GASOLINE COMPONENTS BY MONTE CARLO SIMULATION[J]. Acta Polymerica Sinica, 2012,(4):374-378. DOI： 10.3724/SP.J.1105.2012.11193.

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

4'-二苯甲酮四羧酸二酐-2

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.

Abstract

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

4'-benzophenonetetracarboxylic dianhydride-2

6-trimethyl-p-phenylenediamine (BTDA-3MPDA) 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

Keywords

PolyimideGasoline desulfurizationMonte Carlo simulationSolubility

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