BASIC CONCEPTS AND AN OVERVIEW - Foundations of Nanotechnology: Pore Size in Carbon-Based Nano-Adsorbents - page 156

can, however, be modeled successfully using DFTB/MD simulations, particularly
with lower carbon feeding rates in surface diffusion simulations. CPMD simula-
tions are too costly and cannot be employed at present for the simulation For
example, for SWNT nucleation. Although we have not yet arrived at the goal
of “farming” well-defined (n,m) specific SWNTs from scratch in our computers,
results discussed in this review indicate that this aim is well within the reach of
future DFTB/MD simulations, in particular when considering even lower carbon
feedstock supply rates. Within the contents of this review we have attempted to
elucidate the essential features of Monte Carlo and MD simulations and their
application to problems in different modeling of PSD calculating in carbon nano
adsorbents. We have attempted to give the reader practical advice as well as to
present theoretically based background for the methodology of the simulations
as well as the tools of analysis. In general terms we can expect that progress in
Monte Carlo studies in the future will take place along two different routes. First,
there will be a continued advancement towards ultra high-resolution studies of
relatively simple models in which critical temperatures and exponents, adsorp-
tion condition, etc. will be examined with increasing precision and accuracy. As
a consequence, high numerical resolution as well as the physical interpretation
of simulation results may well provide hints to the theorist who is interested in
analytic investigation. On the other hand, we expect that there will be a tendency
to increase the examination of much more complicated models, which provide a
better approximation to adsorption condition. As the general area of materials sci-
ence blossoms, we anticipate that Monte Carlo methods will be used to probe the
often-complex behavior of real materials. This is a challenge indeed, since there
are usually phenomena, which are occurring at different length and time scales.
As a result, it will not be surprising if multiscale methods are developed and Mon-
te Carlo methods will be used within multiple regions of length and time scales.
The general trend in Monte Carlo simulations is to ever-larger systems studied
for longer and longer times. Clearly improved computer performance is moving
swiftly in the direction of parallel computing. Because of the inherent complex-
ity of message passing, it is likely that we shall see the development of hybrid
computers in which large arrays of symmetric (shared memory) multiprocessors
appear. (Until much higher speeds are achieved on the Internet, it is unlikely that
non-local assemblies of machines will prove useful for the majority of Monte
Carlo simulations.) We must continue to examine the algorithms and codes, which
are used for Monte Carlo simulations to insure that they remain well suited to the
available computational resources. We strongly believe that the utility of Monte
Carlo simulations will continue to grow quite rapidly, but the directions may not
always be predictable [1, 127-129,].
Although characterization of the energetic and geometrical heterogeneities of
nanoporous carbons on the basis of gas adsorption isotherms contains a number
of questions which need to be addressed in future studies, a significant progress