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[1]杨龙,刘艳梅,张玉亭,等.乙二醇/水在NaA分子筛中吸附扩散行为的模拟[J].南京工业大学学报(自然科学版),2014,36(03):62-66.[doi:10.3969/j.issn.1671-7627.2014.03.012]
 YANG Long,LIU Yanmei,ZHANG Yuting,et al.Molecular simulation of adsorption and diffusion behavior of water/ethylene glycol on NaA zeolite membrane[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2014,36(03):62-66.[doi:10.3969/j.issn.1671-7627.2014.03.012]
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乙二醇/水在NaA分子筛中吸附扩散行为的模拟()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
36
期数:
2014年03期
页码:
62-66
栏目:
出版日期:
2014-05-20

文章信息/Info

Title:
Molecular simulation of adsorption and diffusion behavior of water/ethylene glycol on NaA zeolite membrane
文章编号:
1671-7627(2014)03-0062-05
作者:
杨龙刘艳梅张玉亭顾学红
南京工业大学 化学化工学院 材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
YANG LongLIU YanmeiZHANG YutingGU Xuehong
State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
NaA分子筛 乙二醇 脱水 吸附 扩散
Keywords:
NaA zeolite ethylene glycol dehydration adsorption diffusion
分类号:
TQ028.8
DOI:
10.3969/j.issn.1671-7627.2014.03.012
文献标志码:
A
摘要:
采用巨正则蒙特卡罗(GCMC)和平衡分子动力学(EMD)方法,模拟乙二醇(EG)/水在NaA分子筛孔道中的吸附与扩散行为。结果表明:混合组分间存在着显著的竞争吸附行为,水的吸附量随水质量分数的升高呈增大趋势,与实验中渗透通量的变化趋势相吻合; 纯水的扩散速率明显高于乙二醇的扩散速率,混合组分的扩散行为受分子间互相作用影响显著,乙二醇分子对水分子的扩散产生显著的阻滞作用,从而影响了NaA分子筛膜的渗透通量。
Abstract:
Behaviors of adsorption and diffusion for ethylene glycol(EG)/water in NaA zeolite were simulated by grand canonical ensemble Monte Carlo(GCMC)and equilibrium molecular dynamics(EMD)methods,respectively.Results showed that strong competitive adsorption behavior existed in NaA zeolite for EG / water mixture.Water loading increased with water content of feed,it was in agreement with the trend of permeation flux for pervaporation dehydration.The diffusivity of pure water molecules was greater than that of pure EG.Furthermore,the diffusion behavior of EG/water mixture through NaA zeolite membrane was prominently affected by the interaction between the two components.The EG molecules could slow down diffusion of water molecules significantly,thus it would affect permeation flux of NaA zeolite membrane.

参考文献/References:

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[9] 丁静,胡玉坤,杨晓西,等.水在ZSM-5型分子筛中吸附的Monte Carlo模拟[J].化工学报,2008,59(9):2276-2282.
[10] Bowen T C,Li S G,Noble R D,et al.Driving force for pervaporation through zeolite membranes[J].Journal of Membrane Science,2003,225:165-176.
[11] Liu Y M,Yang Z Z,Yu C L,et al.Effect of seeding methods on growth of NaA zeolite membranes[J].Microporous and Mesoporous Materials,2011,143:348-356.
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[13] Krishna R,van Baten J M.Mutual slowing-down effects in mixture diffusion in zeolites[J].Journal of Physical Chemistry C,2010,114:13154-13156.

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备注/Memo

备注/Memo:
收稿日期:2013-05-15
基金项目:国家重点基础研究发展计划(973计划)(2009CB623403); 国家自然科学基金优秀青年科学基金(21222602); 江苏省杰出青年科学基金(BK2012040)
作者简介:杨龙(1988—),男,安徽马鞍山人,硕士,主要研究方向为分子筛膜; 顾学红(联系人),教授,E-mail:xhgu@njtech.edu.cn..
更新日期/Last Update: 2014-05-20