Grand-canonical Monte Carlo method for Donnan equilibria

Grand-canonical Monte Carlo method for Donnan equilibria.

We present a method that enables the direct simulation of Donnan equilibria. The method is based on a grand-canonical Monte Carlo scheme that properly accounts for the unequal partitioning of small ions on the two sides of a semipermeable membrane, and can be used to determine the Donnan electrochemical potential, osmotic pressure, and other system properties. Positive and negative ions are con...

Pivot-coupled grand canonical Monte Carlo method for ring simulations

A new method is presented for the simulation of an ensemble of polymer rings of variable size at fixed monomer chemical potential. Called pivot-coupled grand canonical Monte Carlo ~PC-GCMC!, it is based on the directed addition or removal of a monomer to or from a ring, coupled to the pivot of a section of the ring to maintain the ring’s continuity. Application of PC-GCMC to single, isolated ri...

Boltzmann bias grand canonical Monte Carlo.

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 temper...

Phase Equilibria of the Modified Buckingham Exponential-6 Potential from Hamiltonian Scaling Grand Canonical Monte Carlo

Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code