Boltzmann bias grand canonical Monte Carlo

Details Boltzmann bias grand canonical Monte Carlo Boltzmann bias grand canonical Monte Carlo

2008-01-30

arxiv.org/abs/0801.4622v1

J. Chem. Phys. 128, 134109 (2008)

Physics

Condensed Matter

Statistical Mechanics

12 pages, 6 figures. Accepted for publication in The Journal of Chemical Physics

Scientific paper

10.1063/1.2883683

We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the isotherm of adsorption of hydrogen isotopes in narrow carbon nanotubes (2D confinement) and slit pores (1D confinement) at the temperatures of 20 K and 77 K, discussing its efficiency by comparison to the standard path integral grand canonical Monte Carlo algorithm. We use this algorithm to perform multicomponent simulations in order to calculate the hydrogen isotope selectivity for adsorption in narrow carbon nanotubes and slit pores at finite pressures. The algorithm described here can be applied to the study of adsorption of real oligomers and polymers in narrow pores and channels.

Affiliated with

Also associated with

No associations

Rating

Boltzmann bias grand canonical Monte Carlo does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Boltzmann bias grand canonical Monte Carlo, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Boltzmann bias grand canonical Monte Carlo will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-121451