| 刘洁翔,董梅,秦张峰,王建国.二甲苯在AlPO4-5分子筛中吸附的分子模拟研究[J].分子催化,2005,(1):41-45 |
| 二甲苯在AlPO4-5分子筛中吸附的分子模拟研究 |
| Molecular Simulation of Xylene Adsorption in AlPO4-5 Molecular Sieves |
| 修订日期：2004-04-12 |
| DOI： |
| 中文关键词: 分子筛 二甲苯 吸附 分子模拟 |
| 英文关键词:AlPO4-5 |
| 基金项目:国家自然科学基金 |
| 刘洁翔 董梅 秦张峰 王建国 |
刘洁翔(中国科学院山西煤炭化学研究所,煤转化国家重点实验室,山西,太原,030001)
;董梅(中国科学院山西煤炭化学研究所,煤转化国家重点实验室,山西,太原,030001)
;秦张峰(中国科学院山西煤炭化学研究所,煤转化国家重点实验室,山西,太原,030001)
;王建国(中国科学院山西煤炭化学研究所,煤转化国家重点实验室,山西,太原,030001)
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| 中文摘要: |
| 采用巨正则蒙特卡罗法(GCMC)研究了二甲苯异构体在AlPO4-5中的吸附，得到了有关吸附平衡常数、吸附热、吸附等温线及吸附位等信息．结果表明，在303K时，邻二甲苯的吸附量高于其它异构体；而在523和573K时，对二甲苯的吸附量最高．低吸附量时二甲苯的平均势能基本不发生变化，而高吸附量时二甲苯的平均势能随着吸附量增加而降低，尤其邻二甲苯的平均势能变化更加明显．由此对二甲苯各异构体在AlPO4-5中的吸附量差别以及它们在分子筛中的排列方式进行了讨论． |
| 英文摘要: |
| The adsorption of xylene isomers in AlPO_4-5 at 303~675 K was simulated by Monte Carlo method with the software Cerius~2 of MSI. The isotherms and the average potential energy of xylene isomers in the framework were obtained. It was observed that the adsorption capacity for o-xylene was the highest among the isomers at low temperature, which could be well interpreted based on the packing of adsorbates in the channel of molecular sieves; by contrast, the adsorption capacity for p-xylene was the highest at high temperature. Moreover, the average potential energy kept constant at low loading, but decreased with the loading at higher loadings; especially, the average potential energy of o-xylene showed a sharp decrease at high loadings. Such results were explained with the structure of AlPO_4-5 and the interaction between the adsorbates and the sorbent's framework. |
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