Bottled SAFT

Bottled SAFT provides SAFT-γ Mie force field parameters and parameter-calculation functions to support coarse-grained molecular simulations of molecular fluids.

Key Features:

• Extensive Database: Contains SAFT-γ Mie force field parameters for over 6,000 fluids retrievable by CAS number, chemical name, or formula.
• Parameter Calculation Capability: Calculates SAFT-γ Mie force field parameters for components absent from the database using critical temperature, acentric factor, and liquid density.
• Integration with Simulation Frameworks: Exports code snippets compatible with the raaSAFT framework for setting up coarse-grained molecular dynamics simulations.

Scientific Applications:

• Fluid modeling in chemistry, physics, and materials science: Enables parameterization of simple and complex fluids for theoretical and computational studies.
• Coarse-grained molecular dynamics simulations: Supplies intermolecular potentials and raaSAFT-compatible code snippets for coarse-grained MD setups.
• Materials design and property prediction: Facilitates exploration of fluid behavior and material properties using parameterized coarse-grained models.

Methodology:

Generates and retrieves SAFT-γ Mie force field parameters, calculates parameters from critical temperature, acentric factor, and liquid density, and exports code snippets compatible with the raaSAFT framework.