بررسی ترمودینامیکی برهمکنش نانو جاذب گرافن با آمینو اسید فنیل آلانین در محیط های اسیدی و بازی و در دماهای مختلف

The project is comparing two types of calculation derived graphene. Which one of these carbon graphene linked to the phenylalanine amino acid from the acidic site (-COOH) and another from the base site (-NH2). For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants are obtained, and finally, the best temperature for the synthesis of derivations of phenylalanine - Graphene according to the obtained thermodynamic parameters were evaluated.

کلیدواژه ها:

phenylalanine amino acid ، Graphene ، base & acid binding position ، density functional theory