Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons
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DOI：
10.1140/epje/i2003-10052-4
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发表时间：
2003-09
期刊：
影响因子：
--
通讯作者：
J. Pikunic;K. Gubbins
中科院分区：
文献类型：
--
作者：
J. Pikunic;K. Gubbins
我们目前的分子动力学模拟中的微观正则系综的Lennard-Jones模型的氮限制在现实的模型，蔗糖为基础的碳在我们以前的工作。我们计算的速度自相关函数和均方位移，并从后者的自扩散系数。我们观察到，自扩散率随温度的增加，并表现出最大负载或吸附质密度。据我们所知，在分子动力学模拟中没有观察到最大的自扩散系数限制在狭缝孔中的流体。
We present molecular dynamics simulations in the micro-canonical ensemble of a Lennard-Jones model of nitrogen confined in realistic models for saccharose-based carbons developed in our previous work. We calculate the velocity autocorrelation function and mean-squared displacement, and the self-diffusivities from the latter. We observe that the self-diffusivity increases with temperature and exhibits a maximum with loading or adsorbate density. To the best of our knowledge, a maximum in self-diffusivities has not been observed in molecular dynamics simulations of fluids confined in slit pores.