The intermolecular structure of C 2 H 5 OH molecules confined in slit-shaped graphitic micropore of activated carbon fiber was investigated by in situ X-ray diffraction (XRD) measurement and reverse Monte Carlo (RMC) analysis.The pseudo-3-dimensional intermolecular structure of C 2 H 5 OH adsorbed in the micropores was determined by applying the RMC analysis to XRD data, assuming a simple slit-shaped space composed of double graphene sheets.The results were consistent with conventional Monte Carlo simulation; e.g., bilayer structure formed by hydrogen bonds among C 2 H 5 OH adsorbed at low fractional filling. The RMC method based on experimental XRD data may be a useful tool to estimate the 3-dimensional structure of adsorbed phase confined in pores.

A new direct method for determining the intermolecular structure of molecular assemblies in micropores using reverse Monte Carlo (RMC) simulation is proposed. The method gives the molecular configuration in an adsorption phase using experimental X-ray diffraction profiles and an assumed pore structure. This method has been applied to a carbon/water adsorption system to confirm previous results for the cluster formation of water in a hydrophobic space. The RMC method is a useful tool for estimating the pseudo-three-dimensional structures of molecular assemblies confined in pores from experimental data.

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