Grand Canonical Monte Carlo (GCMC) simulations have been conducted to investigate the interaction between phenol and a commercial activated carbon cloth KIP1200 in aqueous solution. The nanostructure of KIP1200 has been extracted using Hybrid Reverse Monte Carlo (HRMC) simulations based on experimental measurements of XRD-based structure factor, and shows the presence of pore spaces inaccessible to both phenol and nitrogen. The impact of empirical force fields (EDIP and Erhart-Albe) on the structural parameters and adsorption capacity, as well as pore accessibility is investigated via molecular simulations and materials informatics employing lattice and Voronoi decomposition algorithms. While the Erhart-Albe force field leads to more amorphous structures and inaccessible pores, the EDIP force field creates more lamellar structures with sharp edges and narrow pore width. The molecular state of adsorbed phenol in these structures is markedly different, with the narrower pore spaces of the EDIP-based structure providing stronger interaction between phenol molecules and carbon structure than for water. The calculated X-ray intensities and adsorption isotherms for the simulation-based structure are in good agreement with corresponding experimental results. The simulated solvation state of phenol has been verified by experiments, and demonstrates the existence of inter-layer spaces inaccessible to phenol for both force fields.