Molecular Dynamics Simulations of the Nucleotides and Metallic Nanoparticles Interaction on a Carbon Nanotube Matrix

• Khusenov M. A.

  Moscow State University of Technology “STANKIN”

• Dushanov E. B.

  Joint Institute for Nuclear Research

• Kholmurodov Kh. T.

  Joint Institute for Nuclear Research Dubna International University

抄録

We simulated the interaction of the small nucleotide chain (NC) with gold nanoparticles (NPs) inside carbon nanotube (CNT) of an open ended boundary. Such system represents a great interest in many aspects of today biochemical and nanotechnological research (diagnostic applications, drug delivery in cell, nanorobotic design and related manipulations). The entire system (the NC chain, gold NPs and CNT) were allowed to interact with each other by the Van der Waals (VdW) forces only. The CNT was described through a quantum-chemistry potential, though the trajectory calculation for the whole NC-NP-CNT model was performed via the classical molecular dynamics (MD) approach. The Lennard-Jones short-ranged interaction is assumed between the NC, NP and CNT. We have carried out a series of MD simulations on different NC-NP-CNT configurations to investigate the pequliarities of NC-NP bonding and structural formation along with dynamical behavior inside a CNT matrix under rather a weak VdW interaction.

収録刊行物

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 56 (9), 1390-1393, 2015

  公益社団法人 日本金属学会

キーワード

• nucleotide chain (NC)
• gold nanoparticles (NPs)
• carbon nanotube (CNT)
• Van der Waals (VdW) forces
• molecular dynamics (MD)

詳細情報

• CRID: 1390282679229859456
• NII論文ID: 130005094797
• NII書誌ID: AA1151294X
• DOI: 10.2320/matertrans.ma201565
• ISSN: 13475320
• ISSN: 13459678
• NDL書誌ID: 026709113
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I026709113
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/56/9/56_MA201565/_pdf
• 本文言語コード: en
• データソース種別:
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