Validating software and force fields for predicting the mechanical and physical properties of poly(bisbenzoxazine)s

Brendan Howlin (1) , Ian Hamerton (2) , Amy Louise Mitchell (2) , Stephen Hall (2)

1 Chemical Sciences
2 Chemical Sciences

Molecular models for two polymers: (1) based on the monomer 6,6′-bis(3,4-dihydro-3-methyl-2H-1,3-benzoxazinyl)isopropane and (2) based on the monomer 6,6′-bis(3,4-dihydro-3-methyl-2H-1,3-benzoxazinyl)sulphone are imported from Cerius2® into Materials Studio®. Molecular dynamics and molecular mechanical analysis are performed on both models with the aim of validating the results produced by Materials Studio® against previously recorded results from Cerius2® and empirical data. Molecular dynamics results were obtained which were quite agreeable with empirical data.: Materials Studio® predicted a Tg range of 188-196°C for polymer (1) which is within 11 K of the empirical value of 177°C. For polymer (2) a Tg of 133°C was predicted, which is within 16 K of the empirical value of 117°C. Similarly, molecular mechanics simulations produced some encouraging results, with a Young's modulus for (1) predicted as 5.9Gpa, compared to the empirically measured value of 4.3Gpa.

Mots clés: Physical Sciences

Brendan Howlin, Ian Hamerton, Amy Louise Mitchell, Stephen Hall. Validating software and force fields for predicting the mechanical and physical properties of poly(bisbenzoxazine)s. Molecular Simulation, 2008, 34 (10-15), pp.1259-1266. ⟨10.1080/08927020802534835⟩. ⟨hal-00515062⟩