Dual control cell reaction ensemble molecular dynamics: a method for simulations of reactions and adsorption in porous materials

The Journal of Chemical Physics
Martin LisalFlor R Siperstein

Abstract

We present a simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing in a 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 method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials such as diffusion coefficients, permeability, and mass flux. 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 reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled as a porous material similar to silicalite. We studied the effects of the membrane structure and porosity on the reaction species permeability by considering three different membrane models. We also studied the effects of an imposed pressure gradi...Continue Reading

References

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Citations

Nov 10, 2006·The Journal of Chemical Physics·Karl P Travis, Debra J Searles
Mar 18, 2010·The Journal of Chemical Physics·Gábor Rutkai, Tamás Kristóf
Jun 11, 2005·The Journal of Chemical Physics·Niels HansenFrerich J Keil
Feb 18, 2006·The Journal of Chemical Physics·Martin LísalWilliam R Smith
Nov 21, 2012·Advanced Functional Materials·Yuri S VelichkoSamuel I Stupp
Feb 9, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·John K BrennanBetsy M Rice
Feb 2, 2019·Soft Matter·Jonas LandsgesellPeter Košovan
Oct 18, 2011·Physical Chemistry Chemical Physics : PCCP·Cunkui HuangLarry W Kostiuk
Dec 14, 2007·Physical Chemistry Chemical Physics : PCCP·Cunkui HuangLarry W Kostiuk
Dec 1, 2010·Physical Chemistry Chemical Physics : PCCP·Keith E GubbinsJeremy C Palmer
Aug 7, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A V Raghunathan, N R Aluru
Dec 27, 2005·The Journal of Physical Chemistry. B·C Heath Turner
Mar 13, 2012·Journal of Chemical Theory and Computation·Dezső Boda, Dirk Gillespie
Feb 21, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·C Heath Turner

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