On the computation of long-range interactions in fluids under confinement: application to pore systems with various types of spatial periodicity.
The problem of computing accurately the long-range Coulomb interactions in physical systems is investigated focusing mainly on the atomistic simulation of fluids sorbed in porous solids. Several articles involving theory and computation of long-range interactions in charged systems are reviewed, in order to explore the possibility of adapting or developing methodology in the field of computer simulation of sorbate molecules inside nanostructures modeled through a three-dimensional (crystal frameworks), two-dimensional (slit-shaped pores), or one-dimensional (cylindrical pores) replication of their unit cell. For this reason we digitally reconstruct selected paradigms of three-dimensional microporous structures which exhibit different spatial periodicities such as the zeolite crystals of MFI and FAU type, graphitic slit-shaped pores, and single-wall carbon nanotubes in order to study the sorption of CO(2), N(2), and H(2) via grand canonical Monte Carlo simulation; the predicted data are compared with experimental measurements found elsewhere. Suitable technical adjustments to the use of conventional Ewald technique, whenever it is possible, prove to be effective in the computation of electrostatic field of all the categories studied in this work.
Pantatosaki
Evangelia
E
School of Chemical Engineering, National Technical University of Athens, GR 15780 Zografou Campus, Athens, Greece.
Papadopoulos
George K
GK