Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials

We present a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium in nanoporous materials. We use the Reaction Ensemble Monte Carlo (RxMC) method to investigate the effects of temperature, nanopore size and capillary condensation on the nitric oxide dimerization reaction in a model carbon slit nanopore in equilibrium with a bulk reservoir. We analyze the effects of the temperature, nanopore width and capillary condensation on the reaction equilibrium with respect to the reaction conversion and fluid structure.

[1]  Shiping Huang,et al.  Monte Carlo simulation for chemical reaction equilibrium of ammonia synthesis in MCM-41 pores and pillared clays , 2005 .

[2]  K. Gubbins,et al.  Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores , 1999 .

[3]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[4]  K. Gubbins,et al.  Phase separation in confined systems , 1999 .

[5]  K. Gubbins,et al.  Effect of confinement by porous materials on chemical reaction kinetics , 2002 .

[6]  K. Gubbins,et al.  Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores , 2001 .

[7]  W. Steele.  The interaction of gases with solid surfaces , 1974 .

[8]  Berend Smit,et al.  Understanding molecular simulation: from algorithms to applications , 1996 .

[9]  K. Kaneko,et al.  Enhancement of NO dimerization by micropore fields of activated carbon fibers , 1989 .

[10]  J. Fischer,et al.  The excess properties of nitric oxid mixtures , 1987 .

[11]  F. Keil,et al.  Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system. , 2005, The Journal of chemical physics.

[12]  M. Lísal,et al.  THE REACTION ENSEMBLE METHOD FOR THE COMPUTER SIMULATION OF CHEMICAL AND PHASE EQUILIBRIA. II. THE BR2+CL2+BRCL SYSTEM , 1999 .

[13]  R. Zagórski,et al.  Chemical equilibria in slitlike pores , 2001 .

[14]  William R. Smith,et al.  THE REACTION ENSEMBLE METHOD FOR THE COMPUTER SIMULATION OF CHEMICAL AND PHASE EQUILIBRIA. I: THEORY AND BASIC EXAMPLES , 1994 .

[15]  K. Gubbins,et al.  Effect of confinement on chemical reaction equilibria: The reactions 2NO⇔(NO)2 and N2+3H2⇔2NH3 in carbon micropores , 2001 .

[16]  Berend Smit,et al.  Understanding Molecular Simulation , 2001 .

[17]  K. Gubbins,et al.  Reactive canonical Monte Carlo : a new simulation technique for reacting or associating fluids , 1994 .