使用分子动力学熔融-淬火法(QMD)建立微孔无定形碳原子结构模型,采用巨正则蒙特卡洛法(GCMC)研究CO2、N2在模型中的吸附行为.通过与热解聚糠醇制备的微孔无定形碳样品比较,所建模型在径向分布函数、孔径分布函数、吸附等温线等方面有很高的符合度.CO2、N2吸附计算表明:所建立的微孔无定形碳模型,对CO2、N2混合组分吸附具有很高的选择性,CO2/N2吸附比随着温度和压力的增加逐渐降低.
参考文献
| [1] | M. Rzepka;P. Lamp;M. A. de la Casa-Lillo .Physisorption of Hydrogen on Microporous Carbon and Carbon Nanotubes[J].The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical,1998(52):10894-10898. |
| [2] | Ranjani V.Siriwardane;Ming-Shing Shen;Edward P.Fisher;James A.Poston .Adsorption of CO_2 on Molecular Sieves and Activated Carbon[J].Energy & Fuels,2001(2):279-284. |
| [3] | Shi YF .A mimetic porous carbon model by quench molecular dynamics simulation[J].The Journal of Chemical Physics,2008(23):234707-1-234707-11-0. |
| [4] | McEnaney B.;Chen XS.;Mays TJ. .Computer simulations of adsorption processes in carbonaceous adsorbents[J].Fuel,1998(6):557-562. |
| [5] | Jeffrey J.Potoff;J.Ilja Siepmann .Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide,and Nitrogen[J].AIChE Journal,2001(7):1676-1682. |
| [6] | Keith Lenghaus;Greg GuangHua Qiao;David H. Solomon;Carlota Gomez;Francisco Rodriguez-Reinoso;Antonio Sepulaveda-Escribano .Controlling carbon microporosity: the structure of carbons obtained from different phenolic resin precursors[J].Carbon: An International Journal Sponsored by the American Carbon Society,2002(5):743-749. |
| [7] | Lingmin Shi;Jianfeng Yao;Jinlong Jiang .Preparation of mesopore-rich carbons using attapulgite as templates and furfuryl alcohol as carbon source through a vapor deposition polymerization method[J].Microporous and mesoporous materials: The offical journal of the International Zeolite Association,2009(1/3):294-300. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%