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Monte Carlo Simulations (5 sub-skills: adsorption-isotherm, gas-adsorption, gas-separation, gcmc-simulation, pore-analysis)
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| name | monte-carlo |
| description | Monte Carlo Simulations (5 sub-skills: adsorption-isotherm, gas-adsorption, gas-separation, gcmc-simulation, pore-analysis) |
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-Skill | Directory | Description |
|---|---|---|
| Gas Adsorption | gas-adsorption/ | GCMC adsorption isotherms, Henry coefficients, mixture selectivity, and heat of adsorption using RASPA3 |
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
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/.