Simulation study of argon adsorption on (001) faces of phyllosilicates
Simulation study of argon adsorption on (001) faces of phyllosilicates
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DOI：
10.1016/j.apsusc.2006.12.081
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发表时间：
2007-04-30
影响因子：
6.7
通讯作者：
Villieras, F.
中科院分区：
文献类型：
--
作者：
Carvalho, A. Palace;Ramalho, J. P. Prates;Villieras, F.
用大规范蒙特卡罗方法模拟了无表面阳离子层状硅酸盐基表面上氩和氮的吸附。结果与实验数据的导数等温线分析结果进行了比较。通过改变氧原子ljepsilon /k(B)参数对表面- ar相互作用进行了优化，并利用优化后的值进行了氮吸附模拟。氩气吸附模拟分析表明，其吸附机理比低压吸附实验结果更为复杂。吸附膜的结构具有明显的动态特性，其单层容量很大程度上取决于平衡相对压力。对于氮的吸附，虽然高压行为得到了充分的模拟，但在等温线的低压区域观察到一些偏差，这表明，为了充分理解这种气体在粘土矿物上的行为，有必要进行额外的模拟，或者使用更复杂的电位来模拟氮分子。(C) 2007 Elsevier B.V.版权所有
Grand Canonical Monte Carlo molecular simulations have been performed for argon and nitrogen adsorption on the basal surfaces of phyllosilicates without surface cations. The results have been compared with derivative isotherms analysis of experimental data. An optimization of the surface-Ar interaction has been performed by varying the oxygen atom LJ epsilon/k(B) parameter and the optimized value was used to perform the nitrogen adsorption simulations. The analysis of the argon adsorption simulation indicates that adsorption mechanisms are more complex than may be suggested by experimental results obtained by low-pressure adsorption. The structure of the adsorbed film has a marked dynamic behaviour and the monolayer capacity strongly depends on the equilibrium relative pressure. For nitrogen adsorption, while high pressure behaviour is simulated adequately, some deviation is observed in low-pressure region of the isotherms suggesting that additional simulation and perhaps the use of a more sophisticated potential to model the nitrogen molecule can be necessary to understand fully the behavior of this gas on clay minerals. (C) 2007 Elsevier B.V. All rights reserved.