Carbon
Molecular Sieves: Reconstruction of Atomistic
Structural Models with Experimental Constraints
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Abstract
We propose a novel methodology for
developing experimentally informed
structural models of disordered carbon molecular sieves. The hybrid
reverse Monte Carlo simulation method coupled with wide-angle X-ray
scattering experiments is used for constructing an atomistic level
model of a representative sample of carbon molecular sieve film (CMS-F)
synthesized in our laboratory. We found that CMS-F possesses a disordered
matrix enriched with bended carbon chains and various carbon clusters
as opposed to the turbostratic carbon or graphite-like microcrystals.
The pore structure of CMS-F has a defected lamellar morphology of
one-dimensional periodicity with narrow (∼0.4 nm) micropores.
The model is applied to study adsorption properties of CMS-F with
respect to adsorbates of practical interest, such as N<sub>2</sub>, H<sub>2</sub>, CO, and C<sub>6</sub>H<sub>6</sub>. Special attention
is paid to the phase transformations in the course of adsorption.
In particular, we show theoretically and confirm experimentally that
nitrogen solidifies within CMS-F pores at 77 K upon adsorption of
5 mmol/g, and its further adsorption is associated with the adsorbed
phase compression induced by strong surface forces