KARBON BAZLI NANOKANALLARDA SUYUN HİDRODİNAMİK KAYMA MESAFESİNIN MOLEKÜLER DİNAMİK YÖNTEMİ İLE İNCELENMESİ

Öz

Bu calışmada karbon-bazlı nanokanallar ve periyodik sistemlerdeki iyonsuz su akışları, moleküler dinamik simülasyonları ile incelenmiştir. Farklı boyutlara sahip karbon nanotüpler ve grafen kanalların içindeki kayma mesafeleri, sabit termodinamik koşullar altında elde edilmiştir. Kayma mesafesi Navier kayma sınır koşulları ile ifade edilip, kanal yüksekliğindeki hız profilleri kullanılarak hesaplanmıştır. Nanokanal simülasyonları boyut ve şekilden bağımsız olarak hem silindirik karbon nanotüplerde hem de düzlemsel grafen kanallarda sabit eksenel hız (plug) profilleri ve yüksek kayma mesafesi göstermiştir. Bu yüksek kayma mesafelerinin sebepleri, karbon nanokanalların sahip olduğu pürüzsüz yüzey alanı ve yüksek atom yoğunluğu ve bununla birlikte su molekülleri ile karbon atomları arasında oluşan zayıf moleküler arası bağlardır. Boyutları 2.71 nm ile 9.52 nm arasında değişen grafen kanalları için yaklaşık 64 nm büyüklüğünde sabit bir kayma mesafesi elde edilirken, bu parametrenin karbon nanotüplerde kanal çapının bir fonksiyonu olduğu tespit edilmiştir. Benzer boyutlara sahip karbon nanotüplerde, kayma mesafesi artan nanotüp çapı ile azalmakta olduğu gozlenmiştir, 204 nm ile 68 nm arası değişen kayma mesafeseleri elde edilmiştir.

Anahtar Kelimeler

• Nanokanallarda akış
• moleküler dinamik
• kayma mesafesi
• grafen
• karbon nanotüp

HYDRODYNAMIC SLIP LENGTH OF WATER IN CARBON-BASED NANOCONFINEMENTS: A MOLECULAR DYNAMICS INVESTIGATION

Öz

Molecular dynamics (MD) simulations of force-driven deionized water flows both in nanoscale periodic systems and in carbon-based nanoconfinements are performed. Carbon nanotubes (CNTs) and graphene nanochannels are considered to investigate the size and curvature effects on the slip length of water at a fixed thermodynamic state. Nanochannel flow simulations exhibit plug velocity profiles with large slip length at the interface that are modeled by Navier-type slip boundary condition. Large slip lengths are mainly due to the high surface density of carbon-based nanoconduits and weak interaction strengths between carbon atoms and water molecules. A constant slip length of 64 nm in graphene channels are observed for heights varying from 2.71 to 9.52 nm. However, considering comparable CNT diameters, slip lengths are found to be size-dependent. Slip length in CNTs decreases from 204 nm to approximately 68 nm with increased diameter.

Anahtar Kelimeler

• Nanochannel flows
• molecular dynamics
• slip length
• graphene
• carbon nanotube.

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