YR

Youri A. Ran

2 records found

Adsorption simulations often assume a rigid framework, which can be exploited by replacing the expensive framework-adsorbate energy/force evaluation by interpolation of a precomputed energy grid. We present the implementation in RASPA3 of a triquintic interpolation algorithm by B ...

RASPA3

A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

We present RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. In this article, we i ...