Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Adsorption of linear ethane molecules in MCM-41 by molecular simulation

Zhang Xian-Ren Shen Zhi-Gang Chen Jian-Feng Wang Wen-Chuan

Citation:

Adsorption of linear ethane molecules in MCM-41 by molecular simulation

Zhang Xian-Ren, Shen Zhi-Gang, Chen Jian-Feng, Wang Wen-Chuan
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • Grand canonical Monte Carlo method is used to simulate the adsorption of linear two-centre ethane molecules in MCM-41 of different pore sizes at different temperatures and a range of pressures.Beside the amount of adsorption, the local density profiles for the mass centre and methyl groups as well as the angle distributions simulated for the ethane molecules are used to explore microscopic and orientational structures of the adsorbate inside MCM-41. The results indicate that ethane molecules near the wall of MCM-41 prefer to lie on the surface both at 180 and 300 K, while the rest molecules exhibit a trend to be perpendicular to the wall,and the increase of temperature makes the molecules placed more randomly.In addition, the distributions show that the molecules in the vicinity of the centre are basically disordered even at a low temperature of 180 K.
Metrics
  • Abstract views:  6832
  • PDF Downloads:  522
  • Cited By: 0
Publishing process
  • Received Date:  25 April 2002
  • Accepted Date:  16 May 2002
  • Published Online:  03 April 2005

/

返回文章
返回