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首页> 外文会议>Pacific Basin Conference on Adsorption Science and Technology; 20070522-26; Tianjing(CN) >STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD
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STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD

机译：混合逆蒙特卡罗方法在多孔碳结构建模中的应用

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摘要

We present molecular models for 3 saccharose based carbons of different densities obtained using a Reverse Monte Carlo (RMC) protocol which incorporates an energy constraint. The radial distribution functions of the simulated models are in good agreement with experiment. Moreover, 3 and 4 member carbon rings, reported in the literature for many modeling studies of carbon, are absent or extremely rare in our final structural models. These small member rings are high energy structures and are believed to be an artifact of the usual RMC method. The presence of the energy penalty term in our simulation protocol penalizes the formation of these structures. Using a ring connectivity analysis method that we developed, we find that these atomistic models of carbons are made up of defective graphene segments twisted in a complex way. These graphene segments are largely made up of 6 carbon member rings, but also contain some 5 and 7 carbon member rings. We also found that in addition to the graphene segments there are some carbon chains which do not belong to any graphene segments. To characterize our models, we calculated the geometric pore size distribution and also simulated the adsorption of argon at 77.4 K in the models using GCMC simulations. The adsorption isotherm obtained for all three models are representative of microporous carbons.
机译：我们介绍了使用反向蒙特卡洛（RMC）协议并结合了能量约束条件获得的3种不同密度的基于蔗糖的碳的分子模型。仿真模型的径向分布函数与实验吻合良好。此外，在我们的最终结构模型中，对于碳的许多建模研究，文献中已经报道了3和4元碳环。这些小成员环是高能结构，被认为是常规RMC方法的伪像。在我们的仿真协议中，能量损失项的存在会惩罚这些结构的形成。使用我们开发的环连接性分析方法，我们发现这些碳原子模型是由以复杂方式扭曲的有缺陷的石墨烯链段组成的。这些石墨烯链段主要由6个碳原子环组成，但也包含5和7个碳原子环。我们还发现，除了石墨烯链段外，还有一些碳链不属于任何石墨烯链段。为了表征我们的模型，我们使用GCMC模拟计算了几何孔径分布并模拟了77.4 K下氩气的吸附。所有这三种模型获得的吸附等温线代表微孔碳。

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