monte-carlo - SKILL.md Agent Skill

name: monte-carlo description: Monte Carlo Simulations (5 sub-skills: adsorption-isotherm, gas-adsorption, gas-separation, gcmc-simulation, pore-analysis)

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

Tool

All Monte Carlo simulations use RASPA3 (raspa3 binary). RASPA3 uses JSON-based input files (simulation.json) rather than the legacy RASPA2 text format. Official examples are at /usr/share/raspa3/examples/.