I'm currently working on a project to simulate the thermal-oxidative aging process of ethylene-propylene-diene monomer (EPDM) rubber using Materials Studio. I've successfully built and crosslinked EPDM models using the Amorphous Cell module and COMPASSⅢ force field, but I'm now looking to extend this to study degradation mechanisms under elevated temperature and oxygen exposure.

My specific questions are:

Methodology approaches: What are the recommended methods in MS for simulating thermal-oxidative aging? Should I use reactive force fields like ReaxFF, or are there other approaches (MD with specific constraints, Monte Carlo methods, etc.) that have worked well for polymer degradation studies?

Force field selection: For EPDM aging simulations, which force fields have proven most accurate? I'm particularly interested in capturing bond scission, radical formation, oxidation reactions, and chain fragmentation.

Oxygen incorporation: What are effective strategies for introducing oxygen molecules into the polymer system and simulating their diffusion and reaction with the polymer chains?

Accelerated aging parameters: How can I realistically accelerate the aging process in simulations while maintaining physical relevance? What temperature ranges and simulation durations are typically used?

Analysis tools: Which MS analysis modules are most useful for tracking degradation metrics (molecular weight changes, crosslink density evolution, oxidation products, mechanical property degradation)?

Validation approaches: How have others validated their simulation results against experimental thermal-oxidative aging data?

I would greatly appreciate any insights, references to relevant literature, or example scripts/approaches that community members have found successful. If anyone has worked specifically on EPDM or similar elastomers, I'd be particularly interested in hearing about your experiences.

Thank you in advance for your expertise and assistance!