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
كليدواژه :
Modeling , Molecular Dynamics , Material Studio , Permeation , PBAT
عنوان كنفرانس :
پانزدهمين همايش بين المللي علوم و فناوري پليمر
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.
