، صفحه 0-0 (1)

عنوان دوره: اولین دوره بین المللی و بیست و هشتمین دوره ملی (1400)

One method of checking the stability of a molecular dynamic (MD) simulations is the Binding energy (Ebinding) of the system over time. Binding energy (Ebinding) between two components, can reflect how well the two components mix with each other, which is defined as the negative of the intermolecular interaction energy (Einter). In this paper, using the MD method, the polymer surface of DGEBA and TETA hardener is simulated and then the binding energy is determined to evaluate the stability of the system. The amount of binding energy related to the interaction of heavy gases of uranium hexafluoride, tellurium hexafluoride and sulfur hexafluoride with the polymer surface is determined at different times and temperatures. For interaction of uranium, tellurium and sulfur hexafluoride gas molecules with polymeric surface, the binding energy increases to -100, -110 and -130 Kcal/mol, respectively.

Binding energy؛ polymere surface؛ uranium hexafluoride؛ tellurium hexafluoride