MD simulation and weak interaction analysis of evaporation phenomenon in modified BMI liquid system

S Yang and XH Xiong and R Ren and J Wang, JOURNAL OF MOLECULAR LIQUIDS, 401, 124749 (2024).

DOI: 10.1016/j.molliq.2024.124749

Evaporation is a common issue when using N-Phenylmaleimide (N-PMI) as a modifier for bismaleimide resins, often leading to porosity in the cured material and a failure to achieve the desired modification effect. This study simulated the evaporation process of five different structural modifiers liquid using molecular dynamics with 4,4 '-Bismaleimidodiphenylmethane (BMI) molecules and N-PMI and its derivatives as the focus. It also involved calculating molecular properties such as electrostatic potentials through wave function analysis to explain the simulation results. The relationship between molecular structure, other properties, and the evaporation phenomenon was investigated from both molecular dynamics and experimental perspectives. The study revealed that the unique properties of F atoms result in a higher energy requirement for evaporation. This work provides guidance for the design and development of subsequent molecular structures including but not limited to BMI modifiers.

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