Investigation of Wettability of Bio-Drop on Graphene by Molecular Dynamics Simulation
کد مقاله : 1087-PHYSCHEM20
فهیمه اکبری *1، معصومه فروتن2
1دانشگاه تهران
2استاد شیمی فیزیک دانشکده شیمی دانشگاه تهران
چکیده مقاله:
Molecular dynamics simulation was employed to examine the structural properties of three nanodroplets (a pure water nanodroplet and two bio-droplets containing poly(A)6 single stranded DNA (ssDNA) and poly(T)6 ssDNA molecules) on graphene sheet. The contact angle and orientation of bases of ssDNA molecule to the graphene during the time were calculated. Results showed that the bases of ssDNA placed parallel with graphene sheet due to π-π stacking interaction between graphene and base. This orientation caused that the contact angle of poly(A)6 and poly(T)6 bio-droplets became greater than the pure water nanodroplet.
Keywords : Molecular dynamics simulation; Bio-drop; ssDNA; π-π stacking
کلیدواژه ها:
Molecular dynamics simulation; Bio-drop; ssDNA; π-π stacking
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است