Monte Carlo

Monte Carlo Simulations

Grand Canonical Monte Carlo (GCMC) and related ensemble simulations for gas adsorption, mixture separation, and thermodynamic property estimation in porous materials (MOFs, zeolites, covalent organic frameworks).

Sub-Skills

Sub-Skill	Directory	Description
Gas Adsorption	gas-adsorption/	GCMC adsorption isotherms, Henry coefficients, mixture selectivity, and heat of adsorption using RASPA3

Method Decision Guide

What Monte Carlo property do you need?

Single-component adsorption isotherm (loading vs pressure)?
  --> gas-adsorption/  (GCMC at multiple pressures)

Henry coefficient / heat of adsorption at infinite dilution?
  --> gas-adsorption/  (Widom insertion method)

Mixture selectivity (e.g., CO2/N2)?
  --> gas-adsorption/  (multi-component GCMC)

Diffusion in pores?
  --> Consider MD instead (molecular-dynamics/ in thermal-properties/)
  --> Or use RASPA3 with MSD tracking in NVT/NVE ensemble

Framework: need charges for polar molecules (CO2, H2O)?
  --> gas-adsorption/ covers charge assignment strategies