Direct determination of intermolecular structure of ethanol adsorbed in micropores using X-ray diffraction and reverse Monte Carlo analysis

The intermolecular structure of C2H5OH 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 C2H5OH 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 C2H5OH 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.