|本期目录/Table of Contents|

[1]沈喜洲,黄驰,瞿东蕙,等.噻吩类硫化物和吡啶在分子筛上竞争吸附的分子模拟[J].武汉工程大学学报,2012,(8):6-11.[doi:103969/jissn16742869201208002]
　SHEN Xi zhou,HUANG Chi,QU Dong hui,et al.Molecular simulation of adsorption of thiophenetype sulfide and pyridine on FAU zeolite[J].Journal of Wuhan Institute of Technology,2012,(8):6-11.[doi:103969/jissn16742869201208002]
点击复制

噻吩类硫化物和吡啶在分子筛上竞争吸附的分子模拟(/HTML)
分享到：

《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
期数:
2012年8期
页码:
6-11
栏目:
化学与化学工程
出版日期:
2012-09-10

文章信息/Info

Title:
Molecular simulation of adsorption of thiophenetype sulfide and
pyridine on FAU zeolite
文章编号:
16742869(2012)08000606
作者:
沈喜洲1; 黄驰1; 瞿东蕙1; 杨文平1; 石国芳2
1.武汉工程大学化工与制药学院，湖北 武汉 430074；2.荆州职业技术学院，湖北 荆州 434020
Author(s):
SHEN Xizhou1;  HUANG Chi1;  QU Donghui1;  YANG Wenping1;  SHI Guofang2
1.School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430074, China;
2.Jingzhou Institute of Technology, Jinzhou 434020, China
关键词:
噻吩类硫化物; 吡啶; 八面沸石分子筛; 分子模拟
Keywords:
thiophene type sulfides; pyridine; FAU zeolite;  adsorption; molecular simulation
分类号:
TQ015；O242.2
DOI:
103969/jissn16742869201208002
文献标志码:
A
摘要:
针对焦化粗苯中碱性氮化物的存在会降低催化剂的活性，给加氢脱硫过程带来不利影响的问题，采用巨正则蒙特卡罗法在温度为473.15~673.15 K下研究了不同力场下，焦化粗苯中典型的硫化物噻吩和吡啶在FAU（八面沸石）分子筛上的吸附热；在焦化粗苯加氢条件下，在温度为573.15 K、压力为0.01～100 MPa条件下模拟噻吩类硫化物（噻吩、2-甲基噻吩、2,5-二甲基噻吩）和吡啶在分子筛上二组分的竞争吸附；在焦化粗苯加氢条件下，焦化粗苯进料条件下，模拟噻吩类硫化物和吡啶的多组分的竞争吸附和吸附位.研究表明：在Universal力场下，计算得到的噻吩吸附热（105.50 kJ/mol）和吡啶吸附热（62.93 kJ/mol）处于文献报道的范围内；在温度为573.15 K、压力为0.01～100 MPa的条件下，各吸附质的饱和吸附量大小顺序为：噻吩>吡啶>2甲基噻吩>2,5二甲基噻吩，2甲基噻吩和2,5二甲基噻吩在分子筛上的吸附量较小，噻吩和吡啶的吸附量随着压力的增大不断增大.
Abstract:
Basic nitrogen compounds in crude coking benzene will decrease the activity of catalyst and bring unfavorable influence to the hydrodesulfurization process. In this dissertation, Grand Canonical Monte Carlo (GCMC) simulation method was used to investigate the adsorption heats of thiophene and pyridine on the FAU zeolite of different compass under the conditions of 473.15—673.15 K; competitive adsorption of two components between thiophenetype sulfides and pyridine on FAU at 573.15 K and 0.01—1.0MPa; under the catalytic hydrogenation condition of coking crude benzol , the competitive adsorption and competitive sites of thiophenetype sulfides and pyridine were obtained by simulation. The research results show that the adsorption heats of thiophene and pyridine are 105.50 kJ/mol and 62.93 kJ/mol respectively under universal compass, which are in the range of literature report value; under the conditions of 573.15 K and 0.01—1.0 MPa, the orders of the adsorption capacity of thiophenetype sulfides and pyridine on FAU are thiophene > pyridine >2methylthiophene > 2,5dimethylthiophene; thiophene and pyridine have smaller adsorption capacities than others , the adsorption capacity of the two compounds increases with the pressure increasing，and the adsorption capacity of pyridine is smaller than that of thiophene.

参考文献/References:

［1］刘欣. Wolt 3 gt/HZSM5催化剂上乙醇催化脱水制乙烯的研究\[D\].天津:天津大学,2008.
［2］王记莲. 碱性氮化物含量对催化剂催化性能的影响\[J\]. 辽宁丝绸, 2009(3): 2930.
［3］邵志才, 高晓冬, 李皓光, 等. 氮化物对柴油深度和超深度加氢脱硫的影响Ⅰ. 氮化物含量的影响\[J\]. 石油学报：石油加工, 2006, 22(4): 1217.
［4］Egorova M, Prins R. Mutual influence of the HDS of dibenzothiophene and HDN of 2methylpyridine \[J\]. J Catal, 2004, 221 (1): 1119.
［5］Zhou H, Ren Q.The application of molecular simulation in petrochemical field\[J\].Computers and Applied Chemistry,2006,23(1):1519.
［6］Ferwerda R, Vander Maas J H, Hendra P J. Fourier transforms Raman spectroscopy of pyridine adsorbed on faujasites\[J\]. Vibrational Spectroscopy, 1994, 7(1): 3747.
［7］Dominique A, Jacques J, Nelly K. Adsorption mechanism of substituted pyridines on silica suspensions: An NMR study\[J\]. Langmuir, 2004, 20: 1059110598.
［8］熊秀章, 沈喜洲, 周涵, 等. 几种吡啶衍生物在八面沸石中吸附的分子模拟\[J\]. 计算机与应用化学, 2008, 25(12): 15531556.
［9］张国, 白福全, 周欣, 等. 噻吩分子及其与异辛烷二元混合物在MCM22分子筛中吸附的蒙特卡罗模拟\[J\]. 物理化学学, 2009, 25(2): 218222.
［10］周丹红, 王玉清, 贺宁, 等. Cu(I), Ag(I)/分子筛化学吸附脱硫的π络合机理\[J\]. 物理化学学报, 2006, 22(5): 542547.
［11］Akira T, Yang H, Yang T. New sorbents for desucfurization by πcomplexation: Thiophene/ benzene adsorption\[J\]. Ind Eng Chem Res, 2002,41(10):24872496.
［12］李忠, 奚红霞, 郭建光, 等. 气固吸附等温线的研究进展\[J\]. 离子交换与吸附, 2004, 20(4): 376384.

相似文献/References:

备注/Memo

备注/Memo:
收稿日期：20120515作者简介：沈喜洲（1961），男，湖北黄梅人，教授，博士研究生导师.研究方向：石油炼制研究.
更新日期/Last Update: