title: Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method.
abstract: We apply a simulation protocol based on the reverse Monte Carlo (RMC) method, which incorporates an energy constraint, to model porous carbons. This method is called hybrid reverse Monte Carlo (HRMC), since it combines the features of the Monte Carlo and reverse Monte Carlo methods. The use of the energy constraint term helps alleviate the problem of the presence of unrealistic features (such as three- and four-membered carbon rings), reported in previous RMC studies of carbons, and also correctly describes the local environment of carbon atoms. The HRMC protocol is used to develop molecular models of saccharose-based porous carbons in which hydrogen atoms are taken into account explicitly in addition to the carbon atoms. We find that the model reproduces the experimental pair correlation function with good accuracy. The local structure differs from that obtained with a previous model (Pikunic, J.; Clinard, C.; Cohaut, N.; Gubbins, K. E.; Guet, J. M.; Pellenq, R. J.-M.; Rannou, I.; Rouzaud, J. N. Langmuir 2003, 19 (20), 8565). We study the local structure by calculating the nearest neighbor distribution, bond angle distribution, and ring statistics.
authors.affiliation: Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University at Raleigh, Box 7905, Raleigh, North Carolina 27695-7905, USA.
authors.forename: Surendra K
authors.initials: SK
authors.lastname: Jain
authors.forename: Roland J-M
authors.initials: RJ
authors.lastname: Pellenq
authors.forename: Jorge P
authors.initials: JP
authors.lastname: Pikunic
authors.forename: Keith E
authors.initials: KE
authors.lastname: Gubbins
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002621:Chemistry / Q000379:methods*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D009010:Monte Carlo Method; D013395:Sucrose / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D013395:Sucrose; D002244:Carbon; D006859:Hydrogen