8 research outputs found
Steady-State Properties of Single-File Systems with Conversion
We have used Monte-Carlo methods and analytical techniques to investigate the
influence of the characteristic parameters, such as pipe length, diffusion,
adsorption, desorption and reaction rate constants on the steady-state
properties of Single-File Systems with a reaction. We looked at cases when all
the sites are reactive and when only some of them are reactive. Comparisons
between Mean-Field predictions and Monte-Carlo simulations for the occupancy
profiles and reactivity are made. Substantial differences between Mean-Field
and the simulations are found when rates of diffusion are high. Mean-Field
results only include Single-File behavior by changing the diffusion rate
constant, but it effectively allows passing of particles. Reactivity converges
to a limit value if more reactive sites are added: sites in the middle of the
system have little or no effect on the kinetics. Occupancy profiles show
approximately exponential behavior from the ends to the middle of the system.Comment: 15 pages, 20 figure
Transient behavior in Single-File Systems
We have used Monte-Carlo methods and analytical techniques to investigate the
influence of the characteristics, such as pipe length, diffusion, adsorption,
desorption and reaction rates on the transient properties of Single-File
Systems. The transient or the relaxation regime is the period in which the
system is evolving to equilibrium. We have studied the system when all the
sites are reactive and when only some of them are reactive. Comparisons between
Mean-Field predictions, Cluster Approximation predictions, and Monte Carlo
simulations for the relaxation time of the system are shown. We outline the
cases where Mean-Field analysis gives good results compared to Dynamic
Monte-Carlo results. For some specific cases we can analytically derive the
relaxation time. Occupancy profiles for different distribution of the sites
both for Mean-Field and simulations are compared. Different results for slow
and fast reaction systems and different distribution of reactive sites are
discussed.Comment: 18 pages, 19 figure
Dynamic Monte Carlo Simulations of Oscillatory Reactions
The dynamic Monte Carlo method has been used to simulate the 2 A + B-2 --> 2 AB reaction catalyzed by a reconstructing substrate. Oscillatory behavior and spatio-temporal is studied as a function of grid size. Spatio-temporal pattern formation has been simulated in various forms: cellular patterns, target patterns, rotating spirals, and turbulent patterns. Cellular patterns are a manifestation of a local synchronization mechanism in which all reaction fronts periodically extinguish each other. This illustrates that dynamic Monte Carlo simulations form a promising technique and can be used to predict macroscopic kinetic phenomena on a molecular basi
Monte Carlo simulations of a surface reaction model showing spatio-temporal pattern formations and oscillations
Results of dynamic Monte Carlo simulations of a model for CO oxidation on a reconstructing Pt(100) surface are presented. A comparison is made between simulations that explicitly include surface diffusion of adsorbed CO and simulations without diffusion. Oscillatory behavior as well as spatio-temporal pattern formation are studied as a function of system size, In the absence of diffusion the amplitude of kinetic oscillations decreases with grid size and oscillations are not stable. Spatio-temporal patterns appear, as expected for an excitable medium. Such patterns become stabilized by structural substrate defects. The length scale of the patterns is in the order of 10-100 nm, the temporal period of the oscillations is around 200 seconds. Inclusion of diffusion stabilizes and synchronizes oscillations. Spatio-temporal features now appear with larger spatial dimensions. (C) 1998 American Institute of Physic