PyThinFilm

PyThinFilm automates molecular dynamics (MD) simulations to generate and analyze thin film morphologies of organic semiconductor materials for studying structure-property relationships in organic optoelectronic devices such as organic light-emitting diodes (OLEDs) and organic solar cells (OSCs).

Key Features:

• Automation: Automates setup and execution of MD simulations for thin film growth processes.
• Integration with GROMACS: Uses GROMACS for high-performance molecular dynamics simulations.
• Use of Automated Topology Builder (ATB): Incorporates interaction parameters from ATB to obtain force field parameters for organic semiconductor materials.
• Versatility in Deposition Processes: Supports simulations of vacuum and solution deposition processes.

Scientific Applications:

• Thin film morphology analysis: Simulates molecular-scale morphologies of organic semiconductor thin films used in OLEDs and OSCs.
• Device performance correlation: Relates simulated morphological features to optoelectronic device performance and guides optimization of material properties for efficiency and stability in OLEDs and OSCs.

Methodology:

Sets up and automates MD simulations of thin film growth using GROMACS with interaction/force field parameters from the Automated Topology Builder (ATB), and supports modeling of vacuum and solution deposition processes.