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.

Scaling-Up Simulations of Diffusion in Microporous Materials / Pireddu, G.; Pazzona, F. G.; Demontis, P.; Zaluska-Kotur, M. A.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 15:12(2019), pp. 6931-6943. [10.1021/acs.jctc.9b00801]

Scaling-Up Simulations of Diffusion in Microporous Materials

Pireddu G.;Pazzona F. G.;Demontis P.;
2019

Abstract

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.
Scaling-Up Simulations of Diffusion in Microporous Materials / Pireddu, G.; Pazzona, F. G.; Demontis, P.; Zaluska-Kotur, M. A.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 15:12(2019), pp. 6931-6943. [10.1021/acs.jctc.9b00801]
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11388/243070
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