شماره ركورد كنفرانس
5536
عنوان مقاله
Oxygen permeation rate through PBAT: a molecular dynamics simulation
پديدآورندگان
Irajian Bardia bardiairajian@ut.ac.ir Tehran university, Tehran, Iran , Barari Paria Tehran university, Tehran, Iran
تعداد صفحه
2
كليدواژه
Modeling , Molecular Dynamics , Material Studio , Permeation , PBAT
سال انتشار
1401
عنوان كنفرانس
پانزدهمين همايش بين المللي علوم و فناوري پليمر
زبان مدرك
انگليسي
چكيده فارسي
In this study, Material Studio software was used to simulate the structure of Poly(butylene adipate-co-terephtalate) (PBAT) and calculate the oxygen permeation rate. COMPASS force field was also used for optimization. The results from the simulation were compared to experimental results and the relative error was calculated.
كشور
ايران
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