Scaling-up Simulations of Diffusion in Microporous Materials.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION(2019)
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 interpore molecular jumps between different cages. Coarse-grained thermodynamics and dynamics are both 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 for 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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关键词
microporous materials,diffusion,simulations
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