Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Scaling-up Simulations of Diffusion in Microporous Materials   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.

24
The categories of this paper are: dg-ga
0
The categories of this paper are: hep-ph
26
The categories of this paper are: bayes-an
17
The categories of this paper are: q-fin
34
The categories of this paper are: chem-ph
19
The categories of this paper are: eess
11
The categories of this paper are: hep-lat
14
The categories of this paper are: math-ph
31
The categories of this paper are: ao-sci
27
The categories of this paper are: comp-gas
15
The categories of this paper are: nucl-ex
12
The categories of this paper are: nucl-th
36
The categories of this paper are: cmp-lg
8
The categories of this paper are: hep-ex
30
The categories of this paper are: q-alg
35
The categories of this paper are: mtrl-th