A Quantum Chemistry Study on Structural Properties of Petroleum Resin  

作　　者：Wang Daxi Pan Yueqiu Zhang Hongye 

机构地区：[1]State Key Laboratory of Heavy Oil Processing, China UniversitY of Petroleum, Beijing 102249, China

出　　处：《Petroleum Science》2007年第4期89-93,共5页石油科学（英文版）

摘　　要：The geometries of resins with single-layer （SG）, double-layer （DG） and triple-layer （TG） were calculated with the quantum chemistry method. The geometries and net charges of atoms were obtained. The calculated average distances between layers were 0.5348 nm and 0.5051 nm and the action energies were -9.6355 kJ/mol and -32.2803 kJ/mol for resins DG and TG, respectively. Higher electronegative polar atoms can easily form hydrogen bonds with hydrogen atoms of other resin molecules, resulting in resin aggregates. The minimum cross-sectional diameters of resin molecules are too large to enter the pores of zeolite, so they are likely to crack on the surface of zeolite.The geometries of resins with single-layer （SG）, double-layer （DG） and triple-layer （TG） were calculated with the quantum chemistry method. The geometries and net charges of atoms were obtained. The calculated average distances between layers were 0.5348 nm and 0.5051 nm and the action energies were -9.6355 kJ/mol and -32.2803 kJ/mol for resins DG and TG, respectively. Higher electronegative polar atoms can easily form hydrogen bonds with hydrogen atoms of other resin molecules, resulting in resin aggregates. The minimum cross-sectional diameters of resin molecules are too large to enter the pores of zeolite, so they are likely to crack on the surface of zeolite.

关 键 词：Petroleum resin structure property quantum chemistry catalytic cracking 

分 类 号：TE3[石油与天然气工程—油气田开发工程]