Sample Adsorption, Uptake, and Growth
- Run Grand Canonical Monte Carlo with AMS engines
- Calculate a battery discharge voltage profile with GCMC
- Calculate adsorption isotherms for porous materials
- Use insert, delete, displace, and volume-change Monte Carlo moves
- Set chemical potentials, temperatures, pressures, accessible volumes, and reservoir molecules
- Use force-bias Monte Carlo to accelerate configurational sampling
- Model chemical vapor deposition with molecule gun, MD, and fbMC
- Combine Monte Carlo workflows with ReaxFF for reactive materials and battery simulations
How Monte Carlo works in AMS
- Choose the Monte Carlo method: use GCMC for reservoir-controlled insertion and deletion, or fbMC for accelerated sampling inside MD.
- Choose the engine: select ReaxFF, DFTB, force fields, ML potentials, or another AMS engine that supports the required periodicity and forces.
- Define the system: set the host structure, guest molecule, chemical potential, temperature, pressure, accessible volume, and move types.
- Sample configurations: AMS proposes trial moves and accepts or rejects them from the selected Monte Carlo criteria.
- Analyze the result: extract uptake, loading, voltage profiles, structural changes, or growth behavior from the sampled configurations.
Related AMS tools
Use Molecular Dynamics for time evolution, transport, deformation, and reactive trajectories. Use kinetic Monte Carlo and microkinetics for mesoscopic reaction networks and catalytic rates. Use Bumblebee for 3D kinetic Monte Carlo simulations of OLED devices.
