Molecular Simulation of Reaction and Adsorption in Nanochemical Devices: Increase of Reaction Conversion by Separation of a Prod

We present a novel simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing within a molecularly porous material. The method is a combination of the Reaction Ensemble Monte Carlo method and the Dual Control Volume Grand Canonical Molecular Dynamics technique. The method, termed the Dual Control Cell Reaction Ensemble Molecular Dynamics (DCCRxMD) method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials, such as diffusion coefficients, permeability and mass flux. Simulation control cells, which are in direct physical contact with the porous solid, are used to maintain the desired reaction and flow conditions for the system. The simulation setup closely mimics an actual experimental system in which the thermodynamic and flow parameters are precisely controlled. We present an application of the method to the dry reforming of methane within a nanoscale reactor in the presence of a semiper...

• Type: Conference
• Year: 2004
• Where: ICCSA
• Authors: William R. Smith, Martin Lísal
• Keywords: Applied Computing, ICCSA 2004, Nanoscale Membrane Reactors, Porous Materials, Reaction Species