微孔材料中扩散的放大模拟
Scaling-up Simulations of Diffusion in Microporous Materials
摘要：
我们介绍并证明了粗粒化的静态和动态性质的主体-客体系统构成的甲烷在两种不同的微孔材料。将参考系映射到基于占有率的孔隙尺度晶格模型。每个粗粒模型都配备了一个适当的粗粒势和一个局部动力学算子，它代表了不同笼之间的孔间分子跳跃的概率。粗粒度的热力学和动力学定义的基础上的小尺度原子模拟的参考系。我们考虑了两种主体材料：广泛研究的ITQ-29沸石和最近理论化的LTA沸石模板碳。我们的方法可以表示与令人满意的精度和大大减少计算工作量的参考系，同时提供了新的有趣的物理见解方面的静态和扩散性能。
英文摘要：
We introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The reference systems are mapped to occupancy-based pore-scale lattice models. Each coarse-grained model is equipped with an appropriate coarse-grained potential and a local dynamical operator, which represents the probability of inter-pore molecular jumps between different cages. Both the coarse-grained thermodynamics and dynamics are defined based on small-scale atomistic simulations of the reference systems. We considered two host materials: the widely-studied ITQ-29 zeolite and the LTA-zeolite-templated carbon, which was recently theorized. Our method allows representing with satisfactory accuracy and a considerably reduced computational effort the reference systems while providing new interesting physical insights in terms of static and diffusive properties.
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