Reverse Monte Carlo carbon

Pikunic, J., Clinard, C., Cohaut, N., et al. (2003). Structural modehng of porous carbons constrained reverse Monte Carlo method. Langmuir, 19, 8565—82. 

Thompson, K.T. and Gubbins, K.E. (2000). Modeling structural morphology of microporous carbons by reverse Monte Carlo. Langmuir, 16, 5761—73. 

Rosato, V., Lascovich, J.C., Santoni, A., and Colombo, L. (1998). On the use of the reverse Monte Carlo technique to generate amorphous carbon structures. Int. 

Petersen, T., Yarovsky, 1., Snook, 1., et al. (2004). Microstructure of an industrial char by diffraction techniques and Reverse Monte Carlo modelling. Carbon, 42, 2457-69. 

In the past four decades, we have witnessed the significant development of various methods to describe microporous solids because of their important contribution to improving of adsorption capacity and separation. Various models of different complexity have been developed [5]. Some models have been simple with simple geometry, such as slit or cylinder, while some are more structured such as the disk model of Segarra and Glandt [6]. Recently, there has been great interest in using the reverse Monte Carlo (MC) simulation to reconstruct the carbon structure, which produces the desired properties, such as the surfece area and pore volume [7, 8]. Much effort has been spent on studies of characterization of porous media [9-15]. In this chapter we will briefly review the classical approaches that still bear some impact on pore characterization, and concentrate on the advanced tools of density functional theory (DFT) and MC, which currently have wide applications in many systems. 

Figure La) Scattering function for liquid Carbon Tetrachloride together with its determination by means of molecular dynamics and Reverse Monte Carlo (RMC). With dotted lines we show the determination of the intramolecular structural parameters determined by the Bayesian method described in the text, b) Total radial distribution function for the FCC phase, together with the results of RMC.

O Malley B, Snook I, McCulloch D. Reverse Monte Carlo analysis of the structure of glassy carbon using electron microscopy data. Phys Rev B 1998 57 14148-14157. 

Petersen T, Yarovsky I, Snook I, Dougal GM, Opletal G. Structural analyses of carbonaceous solids using an adapted reverse Monte Carlo algorithm. Carbon 2003 41(12) 2403-2411. 

Stability of Porous Carbon Structures Obtained from Reverse Monte Carlo using Tight Binding and Bond Order Hamiltonians... 

Stability of porous carbon structures obtained from reverse Monte Carlo... 

STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD... 

Jain S. K., Fuhr J., Pellenq R. J-M., Pikunic J., Bichara C. and Gubbins K. E., Stability of porous carbon structures obtained from Reverse Monte Carlo using tight binding and bond order Hamiltonians, Stud Surf Sci Catal (in press). 

Pikunic J., Clinard C., Cohaut N., Gubbins K. E., Guet J. M., Pellenq R. J-M., Rannou 1. and Rouzaud J-N., Structural modeling of porous carbons constrained Reverse Monte Carlo method, Langmuir 19(20) (2003) 8565-8582. 

Opletal G., Petersen T., O Malley B., Snook 1., McCulloch D. G., Marks N. A. and Yarovsky L, Hybrid approach for generating reahstic amorphous carbon structures using Metropolis and Reverse Monte Carlo, Mol Sim... 

A. and Yarovsky. 1., Hybrid approach for generating realistic amorphous carbon structures using Metropolis and Reverse Monte Carlo, Mol. 

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