Molecular Simulation of Naphthenic Acid Removal on Acidic Catalyst(I) Mechanism of Catalytic Decarboxylation

作     者：Fu Xiaoqin Dai Zhenyu Tian Songbai Hou Suandi Wang Xieqing (1 Ningbo Environmental Monitoring Center, Ningbo 315012 2 Research Institute of Petroleum Processing , Beijing 100083) 

作者机构：Ningbo Environmental Monitoring CenterNingbo 315012 Research Institute of Petroleum ProcessingBeijing 100083 

出 版 物：《China Petroleum Processing & Petrochemical Technology》 (中国炼油与石油化工（英文版）)

年 卷 期：2008年第10卷第1期

页      面：49-54页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

主　　题：naphthenic acid catalytic decarboxylation molecular simulation mechanism 

摘      要：In this paper, the charge distribution, the chemical bond order and the reactive performance of carboxylic acid model compounds on acidic catalyst were investigated by using molecular simulation technology. The simulation results showed that the bond order of C—O was higher than that of C—C, and C—C bond connected to the carbon atom in the carboxyl radical had the lowest bond order. The charge distributions of model naphthenic acids were similar in characteristics that the negative charges were concentrated on carboxyls. According to the simulation results, the mechanisms of catalytic decar- boxylation over acidic solid catalyst were proposed, and a new route was put forward regarding removal of the naphthenic acid from crude oil through catalytic decarboxylation.