Boltzmann bias grand canonical Monte Carlo

作者：Garberoglio G^*

来源：Journal of Chemical Physics, 2008, 128(13): 134109.

DOI：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 (two-dimensional confinement) and slit pores (one-dimensional confinement) at the temperatures of 20 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.

• 出版日期2008-4-7